 Entering Gaussian System, Link 0=g09
 Input=val_RR_Trans_Neu_CuCl_2.com
 Output=val_RR_Trans_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-5455.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      5458.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 5-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Aug  5 10:42:11 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------
 Val_RR_Trans_Neu_CuCl_2
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.75868   0.20534   0.06936 
 C                    -3.98922  -0.61107   0.51125 
 C                    -5.25083  -0.26274  -0.27095 
 H                    -5.42669   0.80916  -0.27305 
 H                    -6.10719  -0.73899   0.19579 
 H                    -5.19551  -0.60152  -1.29824 
 C                    -3.72571  -2.11396   0.51979 
 H                    -2.84147  -2.38236   1.09163 
 H                    -3.60176  -2.49783  -0.48839 
 H                    -4.5664   -2.63209   0.96883 
 C                    -2.08284  -0.23188  -1.21502 
 O                    -0.88469  -0.2298   -1.35954 
 N                    -1.72596   0.2725    1.1196 
 H                    -2.00572   0.95111   1.81069 
 H                    -1.66292  -0.61332   1.60207 
 Cu                    0.12266   0.72142   0.42995 
 H                     4.6665   -1.31412   0.22046 
 H                     5.42827   1.01868   0.25248 
 H                     4.576     1.35185  -1.25091 
 C                     5.06782   0.57529  -0.67119 
 C                     4.13347  -0.59697  -0.39567 
 H                     3.23467  -0.63351  -2.38927 
 C                     3.71309  -1.30454  -1.67992 
 H                     3.03937  -2.13449  -1.48716 
 O                     2.69239  -2.32846   1.33002 
 C                     2.93972  -0.13786   0.45375 
 H                     5.92765   0.23711  -1.23929 
 N                     2.05891   0.86068  -0.17379 
 C                     2.0622   -1.25794   0.95501 
 O                     0.85577  -1.1412    1.04545 
 H                     2.07769  -2.97898   1.68037 
 H                     4.59101  -1.70557  -2.17531 
 Cl                   -0.28516   2.96712   0.27365 
 H                    -4.15694  -0.29434   1.53865 
 H                    -3.06841   1.22923  -0.12691 
 O                    -2.90985  -0.55669  -2.17452 
 H                    -2.41839  -0.77029  -2.97144 
 H                     3.33333   0.31318   1.36115 
 H                     2.38574   1.7924    0.02618 
 H                     2.06794   0.76733  -1.17928 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Aug  5 10:42:11 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5414         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5158         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4745         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0876         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5247         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5258         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0881         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0862         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0854         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0831         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0867         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0859         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0848         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2068         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3077         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0082         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.0107         calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.0235         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.033          calculate D2E/DX2 analytically  !
 ! R20   R(16,30)                2.0942         calculate D2E/DX2 analytically  !
 ! R21   R(16,33)                2.2878         calculate D2E/DX2 analytically  !
 ! R22   R(17,21)                1.0854         calculate D2E/DX2 analytically  !
 ! R23   R(18,20)                1.0861         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.0867         calculate D2E/DX2 analytically  !
 ! R25   R(20,21)                1.5242         calculate D2E/DX2 analytically  !
 ! R26   R(20,27)                1.0846         calculate D2E/DX2 analytically  !
 ! R27   R(21,23)                1.5254         calculate D2E/DX2 analytically  !
 ! R28   R(21,26)                1.5353         calculate D2E/DX2 analytically  !
 ! R29   R(22,23)                1.0874         calculate D2E/DX2 analytically  !
 ! R30   R(23,24)                1.0862         calculate D2E/DX2 analytically  !
 ! R31   R(23,32)                1.0849         calculate D2E/DX2 analytically  !
 ! R32   R(25,29)                1.2976         calculate D2E/DX2 analytically  !
 ! R33   R(25,31)                0.9611         calculate D2E/DX2 analytically  !
 ! R34   R(26,28)                1.472          calculate D2E/DX2 analytically  !
 ! R35   R(26,29)                1.5086         calculate D2E/DX2 analytically  !
 ! R36   R(26,38)                1.0871         calculate D2E/DX2 analytically  !
 ! R37   R(28,39)                1.0074         calculate D2E/DX2 analytically  !
 ! R38   R(28,40)                1.0098         calculate D2E/DX2 analytically  !
 ! R39   R(29,30)                1.2154         calculate D2E/DX2 analytically  !
 ! R40   R(36,37)                0.9603         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             116.4931         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.2758         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.845          calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.7223         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            104.2189         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            106.5665         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.1085         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.6691         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.8606         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.7641         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             106.8787         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             107.9413         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.1242         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.3898         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.8914         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8243         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.366          calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.1142         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7519         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2667         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.8105         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.9611         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.1452         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.6932         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            122.9318         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            114.2919         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.7128         calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            108.9395         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            110.1083         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            114.0297         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           106.2629         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           109.7441         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           107.4676         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,30)            91.2789         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,33)            94.4853         calculate D2E/DX2 analytically  !
 ! A36   A(28,16,30)            79.327          calculate D2E/DX2 analytically  !
 ! A37   A(28,16,33)            94.7179         calculate D2E/DX2 analytically  !
 ! A38   A(30,16,33)           162.8521         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,19)           108.1874         calculate D2E/DX2 analytically  !
 ! A40   A(18,20,21)           111.3271         calculate D2E/DX2 analytically  !
 ! A41   A(18,20,27)           108.0365         calculate D2E/DX2 analytically  !
 ! A42   A(19,20,21)           111.629          calculate D2E/DX2 analytically  !
 ! A43   A(19,20,27)           107.587          calculate D2E/DX2 analytically  !
 ! A44   A(21,20,27)           109.9287         calculate D2E/DX2 analytically  !
 ! A45   A(17,21,20)           108.0432         calculate D2E/DX2 analytically  !
 ! A46   A(17,21,23)           107.8652         calculate D2E/DX2 analytically  !
 ! A47   A(17,21,26)           105.3886         calculate D2E/DX2 analytically  !
 ! A48   A(20,21,23)           111.933          calculate D2E/DX2 analytically  !
 ! A49   A(20,21,26)           110.2828         calculate D2E/DX2 analytically  !
 ! A50   A(23,21,26)           112.9687         calculate D2E/DX2 analytically  !
 ! A51   A(21,23,22)           112.5964         calculate D2E/DX2 analytically  !
 ! A52   A(21,23,24)           112.0834         calculate D2E/DX2 analytically  !
 ! A53   A(21,23,32)           109.445          calculate D2E/DX2 analytically  !
 ! A54   A(22,23,24)           108.3244         calculate D2E/DX2 analytically  !
 ! A55   A(22,23,32)           106.6357         calculate D2E/DX2 analytically  !
 ! A56   A(24,23,32)           107.4889         calculate D2E/DX2 analytically  !
 ! A57   A(29,25,31)           110.6785         calculate D2E/DX2 analytically  !
 ! A58   A(21,26,28)           115.6097         calculate D2E/DX2 analytically  !
 ! A59   A(21,26,29)           114.4608         calculate D2E/DX2 analytically  !
 ! A60   A(21,26,38)           107.7188         calculate D2E/DX2 analytically  !
 ! A61   A(28,26,29)           107.2922         calculate D2E/DX2 analytically  !
 ! A62   A(28,26,38)           106.9215         calculate D2E/DX2 analytically  !
 ! A63   A(29,26,38)           103.9642         calculate D2E/DX2 analytically  !
 ! A64   A(16,28,26)           113.3812         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,39)           108.2641         calculate D2E/DX2 analytically  !
 ! A66   A(16,28,40)           107.3305         calculate D2E/DX2 analytically  !
 ! A67   A(26,28,39)           110.4034         calculate D2E/DX2 analytically  !
 ! A68   A(26,28,40)           110.8802         calculate D2E/DX2 analytically  !
 ! A69   A(39,28,40)           106.2738         calculate D2E/DX2 analytically  !
 ! A70   A(25,29,26)           115.218          calculate D2E/DX2 analytically  !
 ! A71   A(25,29,30)           122.6693         calculate D2E/DX2 analytically  !
 ! A72   A(26,29,30)           122.0581         calculate D2E/DX2 analytically  !
 ! A73   A(16,30,29)           114.2696         calculate D2E/DX2 analytically  !
 ! A74   A(11,36,37)           109.9054         calculate D2E/DX2 analytically  !
 ! A75   L(13,16,28,30,-1)     170.606          calculate D2E/DX2 analytically  !
 ! A76   L(13,16,28,30,-2)     179.3472         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.7294         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.2304         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          166.7756         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           157.3999         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -74.6403         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           41.9049         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            39.6647         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           167.6246         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -75.8302         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -141.1838         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           41.6448         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)         -14.0321         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         168.7965         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)          98.908          calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -78.2634         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -77.8265         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           38.3364         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          159.2146         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         152.6057         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -91.2314         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          29.6467         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          41.2537         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         157.4165         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         -81.7053         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -51.3876         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -170.3255         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.8963         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)           -179.8173         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             61.2449         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.5334         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            62.2941         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -56.6438         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -176.422          calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.5901         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -68.8799         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           171.9863         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.7474         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.7826         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.3512         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -61.497          calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           177.033          calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.8992         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,36,37)         176.5263         calculate D2E/DX2 analytically  !
 ! D44   D(12,11,36,37)         -0.6522         calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,30)        -116.3252         calculate D2E/DX2 analytically  !
 ! D46   D(1,13,16,33)          79.8381         calculate D2E/DX2 analytically  !
 ! D47   D(14,13,16,30)        121.1551         calculate D2E/DX2 analytically  !
 ! D48   D(14,13,16,33)        -42.6816         calculate D2E/DX2 analytically  !
 ! D49   D(15,13,16,30)          6.0129         calculate D2E/DX2 analytically  !
 ! D50   D(15,13,16,33)       -157.8238         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,28,26)        -130.275          calculate D2E/DX2 analytically  !
 ! D52   D(1,13,28,39)         107.271          calculate D2E/DX2 analytically  !
 ! D53   D(1,13,28,40)          -9.585          calculate D2E/DX2 analytically  !
 ! D54   D(14,13,28,26)        103.6623         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,28,39)        -18.7917         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,28,40)       -135.6477         calculate D2E/DX2 analytically  !
 ! D57   D(15,13,28,26)        -10.1951         calculate D2E/DX2 analytically  !
 ! D58   D(15,13,28,39)       -132.6492         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,28,40)        110.4948         calculate D2E/DX2 analytically  !
 ! D60   D(30,16,28,26)        -16.5513         calculate D2E/DX2 analytically  !
 ! D61   D(30,16,28,39)       -139.4157         calculate D2E/DX2 analytically  !
 ! D62   D(30,16,28,40)        106.2468         calculate D2E/DX2 analytically  !
 ! D63   D(33,16,28,26)        147.2131         calculate D2E/DX2 analytically  !
 ! D64   D(33,16,28,39)         24.3488         calculate D2E/DX2 analytically  !
 ! D65   D(33,16,28,40)        -89.9888         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,30,29)       -171.6289         calculate D2E/DX2 analytically  !
 ! D67   D(28,16,30,29)          9.0239         calculate D2E/DX2 analytically  !
 ! D68   D(33,16,30,29)        -61.8945         calculate D2E/DX2 analytically  !
 ! D69   D(18,20,21,17)        -56.5166         calculate D2E/DX2 analytically  !
 ! D70   D(18,20,21,23)       -175.1361         calculate D2E/DX2 analytically  !
 ! D71   D(18,20,21,26)         58.1872         calculate D2E/DX2 analytically  !
 ! D72   D(19,20,21,17)       -177.5315         calculate D2E/DX2 analytically  !
 ! D73   D(19,20,21,23)         63.849          calculate D2E/DX2 analytically  !
 ! D74   D(19,20,21,26)        -62.8277         calculate D2E/DX2 analytically  !
 ! D75   D(27,20,21,17)         63.1605         calculate D2E/DX2 analytically  !
 ! D76   D(27,20,21,23)        -55.459          calculate D2E/DX2 analytically  !
 ! D77   D(27,20,21,26)        177.8643         calculate D2E/DX2 analytically  !
 ! D78   D(17,21,23,22)       -175.731          calculate D2E/DX2 analytically  !
 ! D79   D(17,21,23,24)         61.8333         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,23,32)        -57.3211         calculate D2E/DX2 analytically  !
 ! D81   D(20,21,23,22)        -57.006          calculate D2E/DX2 analytically  !
 ! D82   D(20,21,23,24)       -179.4417         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,23,32)         61.4039         calculate D2E/DX2 analytically  !
 ! D84   D(26,21,23,22)         68.2018         calculate D2E/DX2 analytically  !
 ! D85   D(26,21,23,24)        -54.2339         calculate D2E/DX2 analytically  !
 ! D86   D(26,21,23,32)       -173.3883         calculate D2E/DX2 analytically  !
 ! D87   D(17,21,26,28)        179.539          calculate D2E/DX2 analytically  !
 ! D88   D(17,21,26,29)        -54.9981         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,26,38)         60.0674         calculate D2E/DX2 analytically  !
 ! D90   D(20,21,26,28)         63.1665         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,26,29)       -171.3706         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,26,38)        -56.3051         calculate D2E/DX2 analytically  !
 ! D93   D(23,21,26,28)        -62.9295         calculate D2E/DX2 analytically  !
 ! D94   D(23,21,26,29)         62.5335         calculate D2E/DX2 analytically  !
 ! D95   D(23,21,26,38)        177.599          calculate D2E/DX2 analytically  !
 ! D96   D(31,25,29,26)        176.9332         calculate D2E/DX2 analytically  !
 ! D97   D(31,25,29,30)         -0.4274         calculate D2E/DX2 analytically  !
 ! D98   D(21,26,28,16)        149.4479         calculate D2E/DX2 analytically  !
 ! D99   D(21,26,28,39)        -88.8765         calculate D2E/DX2 analytically  !
 ! D100  D(21,26,28,40)         28.6328         calculate D2E/DX2 analytically  !
 ! D101  D(29,26,28,16)         20.3875         calculate D2E/DX2 analytically  !
 ! D102  D(29,26,28,39)        142.0631         calculate D2E/DX2 analytically  !
 ! D103  D(29,26,28,40)       -100.4276         calculate D2E/DX2 analytically  !
 ! D104  D(38,26,28,16)        -90.6444         calculate D2E/DX2 analytically  !
 ! D105  D(38,26,28,39)         31.0311         calculate D2E/DX2 analytically  !
 ! D106  D(38,26,28,40)        148.5405         calculate D2E/DX2 analytically  !
 ! D107  D(21,26,29,25)         38.9062         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,29,30)       -143.7154         calculate D2E/DX2 analytically  !
 ! D109  D(28,26,29,25)        168.6202         calculate D2E/DX2 analytically  !
 ! D110  D(28,26,29,30)        -14.0014         calculate D2E/DX2 analytically  !
 ! D111  D(38,26,29,25)        -78.3296         calculate D2E/DX2 analytically  !
 ! D112  D(38,26,29,30)         99.0487         calculate D2E/DX2 analytically  !
 ! D113  D(25,29,30,16)        177.8264         calculate D2E/DX2 analytically  !
 ! D114  D(26,29,30,16)          0.6441         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 10:42:11 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.758678    0.205339    0.069355
      2          6           0       -3.989224   -0.611071    0.511254
      3          6           0       -5.250828   -0.262740   -0.270947
      4          1           0       -5.426688    0.809163   -0.273050
      5          1           0       -6.107185   -0.738990    0.195788
      6          1           0       -5.195509   -0.601521   -1.298241
      7          6           0       -3.725707   -2.113963    0.519792
      8          1           0       -2.841465   -2.382363    1.091634
      9          1           0       -3.601759   -2.497834   -0.488387
     10          1           0       -4.566397   -2.632092    0.968830
     11          6           0       -2.082835   -0.231876   -1.215022
     12          8           0       -0.884687   -0.229803   -1.359540
     13          7           0       -1.725957    0.272504    1.119605
     14          1           0       -2.005723    0.951113    1.810689
     15          1           0       -1.662916   -0.613315    1.602070
     16         29           0        0.122661    0.721422    0.429947
     17          1           0        4.666505   -1.314116    0.220456
     18          1           0        5.428270    1.018683    0.252476
     19          1           0        4.576004    1.351853   -1.250906
     20          6           0        5.067815    0.575288   -0.671187
     21          6           0        4.133466   -0.596965   -0.395667
     22          1           0        3.234666   -0.633509   -2.389272
     23          6           0        3.713088   -1.304542   -1.679923
     24          1           0        3.039367   -2.134486   -1.487157
     25          8           0        2.692385   -2.328461    1.330019
     26          6           0        2.939724   -0.137863    0.453747
     27          1           0        5.927649    0.237111   -1.239291
     28          7           0        2.058905    0.860679   -0.173792
     29          6           0        2.062204   -1.257942    0.955011
     30          8           0        0.855766   -1.141201    1.045447
     31          1           0        2.077685   -2.978978    1.680371
     32          1           0        4.591009   -1.705567   -2.175305
     33         17           0       -0.285156    2.967123    0.273651
     34          1           0       -4.156941   -0.294340    1.538645
     35          1           0       -3.068412    1.229226   -0.126907
     36          8           0       -2.909851   -0.556693   -2.174521
     37          1           0       -2.418387   -0.770288   -2.971438
     38          1           0        3.333333    0.313177    1.361152
     39          1           0        2.385744    1.792398    0.026177
     40          1           0        2.067942    0.767327   -1.179276
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541442   0.000000
     3  C    2.558460   1.524735   0.000000
     4  H    2.756832   2.167602   1.086235   0.000000
     5  H    3.481414   2.145144   1.085358   1.754897   0.000000
     6  H    2.908520   2.174738   1.083128   1.759116   1.755612
     7  C    2.552881   1.525844   2.525527   3.473701   2.768929
     8  H    2.783543   2.188988   3.486325   4.327999   3.764059
     9  H    2.886002   2.170089   2.786100   3.783248   3.136684
    10  H    3.482516   2.151053   2.760312   3.758271   2.560363
    11  C    1.515765   2.599642   3.305815   3.626627   4.294525
    12  O    2.396441   3.644638   4.499923   4.784316   5.472915
    13  N    1.474466   2.504630   3.826857   3.990351   4.590394
    14  H    2.038471   2.839582   4.041949   4.008132   4.720841
    15  H    2.054289   2.569357   4.062537   4.439088   4.663148
    16  Cu   2.949319   4.323164   5.507650   5.594388   6.403016
    17  H    7.580562   8.689101   9.985007  10.325909  10.789058
    18  H    8.229288   9.560976  10.768433  10.869691  11.668734
    19  H    7.540235   8.962221  10.006691  10.065017  10.981579
    20  C    7.870150   9.210623  10.360351  10.504656  11.285371
    21  C    6.954249   8.173175   9.391072   9.663787  10.258700
    22  H    6.532127   7.784481   8.753764   9.032096   9.693495
    23  C    6.871933   8.037896   9.133584   9.485913  10.013786
    24  H    6.443201   7.464284   8.585449   9.045066   9.404208
    25  O    6.141946   6.947208   8.362113   8.850642   9.013619
    26  C    5.721654   6.945326   8.223498   8.451150   9.070527
    27  H    8.784409  10.105849  11.231469  11.409725  12.159336
    28  N    4.868028   6.262204   7.396195   7.486428   8.329499
    29  C    5.115318   6.102061   7.481566   7.865403   8.220988
    30  O    3.978710   4.903094   6.308334   6.709067   7.026121
    31  H    6.010462   6.616737   8.055600   8.630265   8.614733
    32  H    7.918836   9.057368  10.127689  10.502223  11.000350
    33  Cl   3.713152   5.155584   5.948655   5.602769   6.901982
    34  H    2.088931   1.088108   2.114760   2.472289   2.409239
    35  H    1.087565   2.154492   2.647574   2.399849   3.634852
    36  O    2.374558   2.895063   3.031530   3.437386   3.984287
    37  H    3.211552   3.823875   3.946261   4.338875   4.862050
    38  H    6.228400   7.429428   8.756897   8.924942   9.570189
    39  H    5.383837   6.830240   7.913855   7.879745   8.863777
    40  H    5.017088   6.437945   7.446509   7.549336   8.425704
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784429   0.000000
     8  H    3.797950   1.086704   0.000000
     9  H    2.606128   1.085884   1.757227   0.000000
    10  H    3.107831   1.084828   1.747237   1.752722   0.000000
    11  C    3.135650   3.041523   3.243575   2.823065   4.086359
    12  O    4.327253   3.892729   3.804044   3.644908   4.974665
    13  N    4.318297   3.170804   2.879837   3.712013   4.065404
    14  H    4.717081   3.744256   3.511064   4.441657   4.483875
    15  H    4.570684   2.770988   2.186105   3.417680   3.592583
    16  Cu   5.746281   4.780943   4.342505   5.007819   5.789967
    17  H   10.003677   8.435554   7.633460   8.382591   9.356474
    18  H   10.857922   9.678854   8.981081   9.718858  10.664647
    19  H    9.964957   9.168733   8.628482   9.070685  10.216777
    20  C   10.349584   9.272353   8.626236   9.199946  10.285669
    21  C    9.372536   8.056423   7.351828   7.965903   9.038319
    22  H    8.500542   7.687730   7.217656   7.336605   8.725123
    23  C    8.944441   7.799332   7.197596   7.506710   8.793643
    24  H    8.378476   7.056521   6.426180   6.725631   8.007942
    25  O    8.491699   6.472587   5.539244   6.553742   7.274102
    26  C    8.334654   6.952503   6.234326   7.017698   7.926433
    27  H   11.154883  10.090055   9.444163   9.942505  11.101042
    28  N    7.485248   6.541505   6.011011   6.589514   7.576256
    29  C    7.627741   5.867035   5.032788   5.975049   6.769552
    30  O    6.511686   4.713011   3.900274   4.905367   5.623920
    31  H    8.211199   5.981183   4.990050   6.098450   6.691072
    32  H    9.887573   8.752034   8.146939   8.402073   9.726362
    33  Cl   6.270377   6.141287   5.985049   6.437881   7.082620
    34  H    3.036594   2.129566   2.508014   3.045073   2.440784
    35  H    3.041085   3.468021   3.818366   3.782341   4.284201
    36  O    2.448287   3.217147   3.742394   2.662670   4.114861
    37  H    3.246610   3.962731   4.391621   3.248127   4.858598
    38  H    8.980545   7.511920   6.742900   7.708312   8.440039
    39  H    8.059797   7.270017   6.774034   7.383838   8.294394
    40  H    7.392267   6.689920   6.259381   6.579066   7.757890
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206834   0.000000
    13  N    2.415004   2.665747   0.000000
    14  H    3.249667   3.563935   1.008155   0.000000
    15  H    2.873645   3.086074   1.010654   1.615077   0.000000
    16  Cu   2.911857   2.263149   2.023498   2.547396   2.518666
    17  H    6.984657   5.872636   6.647511   7.223485   6.516253
    18  H    7.754621   6.634059   7.245113   7.595844   7.400658
    19  H    6.844678   5.686175   6.819020   7.270013   7.136209
    20  C    7.216583   6.046014   7.032350   7.505724   7.203000
    21  C    6.280687   5.123058   6.114316   6.704789   6.131008
    22  H    5.460402   4.265254   6.143359   6.900172   6.318032
    23  C    5.912653   4.732573   6.317250   7.069452   6.336457
    24  H    5.470917   4.363749   5.941138   6.771236   5.828272
    25  O    5.803071   4.943029   5.131378   5.749684   4.688751
    26  C    5.293366   4.233507   4.730787   5.242576   4.767494
    27  H    8.024238   6.829377   8.008953   8.529394   8.149431
    28  N    4.408157   3.355575   4.042772   4.524107   4.379303
    29  C    4.789906   3.885664   4.088951   4.707456   3.835459
    30  O    3.817325   3.105444   2.944377   3.626499   2.632917
    31  H    5.765396   5.057140   5.035304   5.668935   4.426577
    32  H    6.901746   5.729450   7.394137   8.152482   7.387364
    33  Cl   3.959974   3.639655   3.170570   3.063843   4.059859
    34  H    3.447970   4.371646   2.531124   2.500580   2.515140
    35  H    2.071274   2.901173   2.066711   2.227315   2.891321
    36  O    1.307708   2.207338   3.597282   4.355781   3.977523
    37  H    1.867480   2.289667   4.278260   5.099240   4.638141
    38  H    6.022344   5.048632   5.065216   5.395791   5.087134
    39  H    5.060282   4.087203   4.517936   4.814273   4.966140
    40  H    4.269500   3.121663   4.463561   5.056522   4.854004
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.983354   0.000000
    18  H    5.316893   2.454234   0.000000
    19  H    4.801560   3.046389   1.759976   0.000000
    20  C    5.068372   2.127422   1.086131   1.086741   0.000000
    21  C    4.301900   1.085377   2.169545   2.173745   1.524171
    22  H    4.412302   3.053534   3.810573   2.652683   2.788089
    23  C    4.631117   2.126155   3.474678   2.825794   2.527171
    24  H    4.509842   2.497304   4.321534   3.817280   3.481851
    25  O    4.088447   2.481366   4.455282   4.873798   4.251970
    26  C    2.945298   2.102325   2.751540   2.793297   2.510544
    27  H    6.059604   2.475409   1.756588   1.752064   1.084629
    28  N    2.032962   3.418295   3.399896   2.781585   3.063069
    29  C    2.820532   2.706494   4.123952   4.242203   3.878008
    30  O    2.094194   3.902850   5.118759   5.032765   4.861535
    31  H    4.367910   3.406627   5.408012   5.795695   5.206103
    32  H    5.713471   2.428704   3.743884   3.194144   2.773448
    33  Cl   2.287775   6.546051   6.036564   5.344553   5.938678
    34  H    4.536075   8.979463   9.759843   9.314283   9.525531
    35  H    3.278856   8.149736   8.507753   7.727581   8.180591
    36  O    4.196780   7.981903   8.825893   7.780337   8.196618
    37  H    4.500172   7.789713   8.669721   7.509009   7.946380
    38  H    3.367821   2.393035   2.472986   3.073423   2.684685
    39  H    2.536053   3.858762   3.147509   2.573375   3.026744
    40  H    2.525039   3.611673   3.661270   2.576272   3.048651
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.187153   0.000000
    23  C    1.525351   1.087359   0.000000
    24  H    2.179994   1.762068   1.086216   0.000000
    25  O    2.837743   4.123112   3.339161   2.845084   0.000000
    26  C    1.535350   2.900933   2.551819   2.786313   2.372288
    27  H    2.150925   3.054929   2.734069   3.745408   4.863172
    28  N    2.545144   2.919480   3.113348   3.414271   3.582368
    29  C    2.559560   3.598446   3.109737   2.772609   1.297602
    30  O    3.621646   4.208825   3.952039   3.488382   2.205388
    31  H    3.769636   4.837543   4.095101   3.416319   0.961132
    32  H    2.146032   1.742055   1.084882   1.750746   4.034856
    33  Cl   5.716199   5.696039   6.168430   6.338715   6.166431
    34  H    8.518450   8.377316   8.562537   8.020503   7.148037
    35  H    7.434666   6.951034   7.404092   7.104210   6.925789
    36  O    7.264589   6.148748   6.683354   6.193149   6.841492
    37  H    7.042117   5.684596   6.288754   5.818179   6.859331
    38  H    2.134241   3.869319   3.465453   3.767006   2.718462
    39  H    2.990241   3.527051   3.776726   4.258852   4.333072
    40  H    2.596483   2.188076   2.692544   3.075545   4.033658
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.454660   0.000000
    28  N    1.471983   4.060949   0.000000
    29  C    1.508603   4.689543   2.400575   0.000000
    30  O    2.387400   5.730948   2.634694   1.215442   0.000000
    31  H    3.212422   5.804298   4.263946   1.867713   2.296440
    32  H    3.477981   2.537070   4.123497   4.048963   4.964251
    33  Cl   4.480315   6.952762   3.183070   4.881140   4.333093
    34  H    7.180818  10.473697   6.550057   6.320358   5.107607
    35  H    6.189006   9.118706   5.140759   5.803428   4.732073
    36  O    6.426565   8.922230   5.540794   5.916676   4.988959
    37  H    6.390713   8.583211   5.525669   5.977500   5.195481
    38  H    1.087083   3.674039   2.068811   2.061343   2.890194
    39  H    2.053197   4.070064   1.007428   3.204994   3.462044
    40  H    2.060616   3.896417   1.009849   2.942266   3.171946
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.775417   0.000000
    33  Cl   6.551183   7.183899   0.000000
    34  H    6.789546   9.607893   5.218052   0.000000
    35  H    6.888944   8.454329   3.305639   2.506035   0.000000
    36  O    6.753012   7.588334   5.029896   3.925769   2.721649
    37  H    6.836103   7.116193   5.389760   4.856948   3.537223
    38  H    3.537914   4.261878   4.617310   7.516966   6.635948
    39  H    5.059376   4.684600   2.928298   7.031981   5.485291
    40  H    4.713011   3.670578   3.533719   6.874838   5.263360
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960331   0.000000
    38  H    7.227379   7.281999   0.000000
    39  H    6.197147   6.215523   2.206395   0.000000
    40  H    5.246138   5.069838   2.874237   1.613966   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.758678    0.205339   -0.069355
      2          6           0        3.989224   -0.611071   -0.511254
      3          6           0        5.250828   -0.262740    0.270947
      4          1           0        5.426688    0.809163    0.273050
      5          1           0        6.107185   -0.738990   -0.195788
      6          1           0        5.195509   -0.601521    1.298241
      7          6           0        3.725707   -2.113963   -0.519792
      8          1           0        2.841465   -2.382363   -1.091634
      9          1           0        3.601759   -2.497834    0.488387
     10          1           0        4.566397   -2.632092   -0.968830
     11          6           0        2.082835   -0.231876    1.215022
     12          8           0        0.884687   -0.229803    1.359540
     13          7           0        1.725957    0.272504   -1.119605
     14          1           0        2.005723    0.951113   -1.810689
     15          1           0        1.662916   -0.613315   -1.602070
     16         29           0       -0.122661    0.721422   -0.429947
     17          1           0       -4.666505   -1.314116   -0.220456
     18          1           0       -5.428270    1.018683   -0.252476
     19          1           0       -4.576004    1.351853    1.250906
     20          6           0       -5.067815    0.575288    0.671187
     21          6           0       -4.133466   -0.596965    0.395667
     22          1           0       -3.234666   -0.633509    2.389272
     23          6           0       -3.713088   -1.304542    1.679923
     24          1           0       -3.039367   -2.134486    1.487157
     25          8           0       -2.692385   -2.328461   -1.330019
     26          6           0       -2.939724   -0.137863   -0.453747
     27          1           0       -5.927649    0.237111    1.239291
     28          7           0       -2.058905    0.860679    0.173792
     29          6           0       -2.062204   -1.257942   -0.955011
     30          8           0       -0.855766   -1.141201   -1.045447
     31          1           0       -2.077685   -2.978978   -1.680371
     32          1           0       -4.591009   -1.705567    2.175305
     33         17           0        0.285156    2.967123   -0.273651
     34          1           0        4.156941   -0.294340   -1.538645
     35          1           0        3.068412    1.229226    0.126907
     36          8           0        2.909851   -0.556693    2.174521
     37          1           0        2.418387   -0.770288    2.971438
     38          1           0       -3.333333    0.313177   -1.361152
     39          1           0       -2.385744    1.792398   -0.026177
     40          1           0       -2.067942    0.767327    1.179276
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5449001      0.1869533      0.1673813
 Leave Link  202 at Thu Aug  5 10:42:11 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.4875790455 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    370.101 Ang**2
 GePol: Cavity volume                                =    401.008 Ang**3
 Leave Link  301 at Thu Aug  5 10:42:11 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.48D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 10:42:12 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 10:42:12 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76272989249    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Aug  5 10:42:17 2021, MaxMem=  4294967296 cpu:        68.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    851.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.44D-15 for   1957    482.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for    335.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.00D-08 for   2215   2200.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.22D-14 for    147.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.73D-15 for   2322   1345.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.78D-15 for    169.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.15D-16 for   2534    473.
 E= -2903.67741797418    
 DIIS: error= 8.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.67741797418     IErMin= 1 ErrMin= 8.06D-02
 ErrMax= 8.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 1.47D+01
 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.140 Goal=   None    Shift=    0.000
 Gap=     0.418 Goal=   None    Shift=    0.000
 GapD=    0.418 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.24D-02 MaxDP=6.89D+00              OVMax= 7.09D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.24D-02    CP:  1.40D+00
 E= -2904.05399673235     Delta-E=       -0.376578758177 Rises=F Damp=T
 DIIS: error= 5.31D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.05399673235     IErMin= 2 ErrMin= 5.31D-02
 ErrMax= 5.31D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D+00 BMatP= 1.47D+01
 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01
 Coeff-Com:  0.285D+00 0.715D+00
 Coeff-En:   0.366D+00 0.634D+00
 Coeff:      0.328D+00 0.672D+00
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.019 Goal=   None    Shift=    0.000
 RMSDP=1.57D-02 MaxDP=2.95D+00 DE=-3.77D-01 OVMax= 7.36D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.03D-03    CP:  9.99D-01  1.95D-01
 E= -2905.05257301149     Delta-E=       -0.998576279138 Rises=F Damp=F
 DIIS: error= 5.37D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.05257301149     IErMin= 3 ErrMin= 5.37D-03
 ErrMax= 5.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-01 BMatP= 4.14D+00
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02
 Coeff-Com:  0.688D-01 0.106D+00 0.825D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.651D-01 0.100D+00 0.835D+00
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.95D-03 MaxDP=2.29D-01 DE=-9.99D-01 OVMax= 4.28D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.81D-03    CP:  9.90D-01  1.55D-01  9.15D-01
 E= -2905.08694902656     Delta-E=       -0.034376015071 Rises=F Damp=F
 DIIS: error= 3.21D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08694902656     IErMin= 4 ErrMin= 3.21D-03
 ErrMax= 3.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 2.66D-01
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02
 Coeff-Com: -0.112D-02 0.116D-01 0.389D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.223D+00 0.777D+00
 Coeff:     -0.108D-02 0.112D-01 0.383D+00 0.607D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.36D-04 MaxDP=1.04D-01 DE=-3.44D-02 OVMax= 2.45D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.67D-04    CP:  9.86D-01  1.48D-01  9.47D-01  9.10D-01
 E= -2905.10714098306     Delta-E=       -0.020191956492 Rises=F Damp=F
 DIIS: error= 2.21D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10714098306     IErMin= 5 ErrMin= 2.21D-03
 ErrMax= 2.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-03 BMatP= 1.18D-01
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02
 Coeff-Com: -0.896D-02 0.130D-01 0.108D+00 0.243D+00 0.645D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.876D-02 0.128D-01 0.105D+00 0.237D+00 0.653D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.74D-04 MaxDP=4.16D-02 DE=-2.02D-02 OVMax= 8.01D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-04    CP:  9.90D-01  1.62D-01  9.44D-01  9.34D-01  8.63D-01
 E= -2905.10849860132     Delta-E=       -0.001357618264 Rises=F Damp=F
 DIIS: error= 7.37D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10849860132     IErMin= 6 ErrMin= 7.37D-04
 ErrMax= 7.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.63D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.37D-03
 Coeff-Com: -0.595D-02 0.867D-02-0.821D-02 0.162D-01 0.285D+00 0.705D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.591D-02 0.861D-02-0.815D-02 0.161D-01 0.283D+00 0.707D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=4.05D-02 DE=-1.36D-03 OVMax= 9.95D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.58D-05    CP:  9.95D-01  1.70D-01  9.47D-01  9.63D-01  9.28D-01
                    CP:  9.64D-01
 E= -2905.10885421464     Delta-E=       -0.000355613323 Rises=F Damp=F
 DIIS: error= 2.65D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10885421464     IErMin= 7 ErrMin= 2.65D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.36D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03
 Coeff-Com: -0.886D-03 0.112D-02-0.203D-01-0.392D-01-0.602D-01 0.174D+00
 Coeff-Com:  0.946D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.883D-03 0.112D-02-0.203D-01-0.391D-01-0.601D-01 0.173D+00
 Coeff:      0.946D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=2.51D-02 DE=-3.56D-04 OVMax= 8.85D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.64D-05    CP:  9.98D-01  1.75D-01  9.45D-01  9.81D-01  9.62D-01
                    CP:  1.10D+00  1.38D+00
 E= -2905.10896164159     Delta-E=       -0.000107426947 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10896164159     IErMin= 8 ErrMin= 1.67D-04
 ErrMax= 1.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 1.81D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
 Coeff-Com:  0.691D-03-0.100D-02-0.394D-02-0.144D-01-0.815D-01-0.888D-01
 Coeff-Com:  0.343D+00 0.846D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.690D-03-0.100D-02-0.393D-02-0.143D-01-0.813D-01-0.886D-01
 Coeff:      0.342D+00 0.846D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.75D-05 MaxDP=9.01D-03 DE=-1.07D-04 OVMax= 4.88D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  9.99D-01  1.79D-01  9.43D-01  9.85D-01  9.67D-01
                    CP:  1.18D+00  1.53D+00  1.17D+00
 E= -2905.10899662831     Delta-E=       -0.000034986724 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10899662831     IErMin= 9 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 4.02D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.602D-04 0.356D-03 0.353D-02 0.686D-02 0.591D-02-0.272D-01
 Coeff-Com: -0.119D+00 0.520D-01 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.601D-04 0.356D-03 0.352D-02 0.685D-02 0.591D-02-0.272D-01
 Coeff:     -0.119D+00 0.519D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=6.11D-03 DE=-3.50D-05 OVMax= 2.68D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.31D-06    CP:  1.00D+00  1.80D-01  9.43D-01  9.84D-01  9.52D-01
                    CP:  1.18D+00  1.61D+00  1.34D+00  1.43D+00
 E= -2905.10901543615     Delta-E=       -0.000018807840 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10901543615     IErMin=10 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 1.26D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.280D-03 0.553D-03 0.216D-02 0.611D-02 0.207D-01 0.108D-01
 Coeff-Com: -0.119D+00-0.225D+00 0.170D+00 0.113D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.280D-03 0.552D-03 0.216D-02 0.611D-02 0.207D-01 0.108D-01
 Coeff:     -0.119D+00-0.224D+00 0.170D+00 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.35D-05 MaxDP=3.44D-03 DE=-1.88D-05 OVMax= 2.57D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.58D-06    CP:  1.00D+00  1.81D-01  9.42D-01  9.85D-01  9.52D-01
                    CP:  1.19D+00  1.64D+00  1.53D+00  1.95D+00  1.39D+00
 E= -2905.10903240341     Delta-E=       -0.000016967256 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10903240341     IErMin=11 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 8.18D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.403D-04-0.376D-03-0.226D-02-0.415D-02-0.504D-03 0.222D-01
 Coeff-Com:  0.732D-01-0.111D+00-0.882D+00 0.339D+00 0.157D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.403D-04-0.375D-03-0.226D-02-0.415D-02-0.503D-03 0.222D-01
 Coeff:      0.731D-01-0.111D+00-0.881D+00 0.338D+00 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=5.82D-03 DE=-1.70D-05 OVMax= 4.31D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.79D-06    CP:  1.00D+00  1.82D-01  9.42D-01  9.87D-01  9.52D-01
                    CP:  1.20D+00  1.69D+00  1.66D+00  2.59D+00  2.55D+00
                    CP:  2.52D+00
 E= -2905.10905424354     Delta-E=       -0.000021840128 Rises=F Damp=F
 DIIS: error= 8.38D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10905424354     IErMin=12 ErrMin= 8.38D-05
 ErrMax= 8.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 5.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-03-0.731D-03-0.299D-02-0.664D-02-0.554D-02 0.201D-01
 Coeff-Com:  0.108D+00 0.437D-01-0.515D+00-0.547D+00 0.562D+00 0.134D+01
 Coeff:      0.284D-03-0.731D-03-0.299D-02-0.664D-02-0.554D-02 0.201D-01
 Coeff:      0.108D+00 0.437D-01-0.515D+00-0.547D+00 0.562D+00 0.134D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=3.42D-03 DE=-2.18D-05 OVMax= 4.46D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  1.00D+00  1.83D-01  9.42D-01  9.87D-01  9.50D-01
                    CP:  1.21D+00  1.74D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00
 E= -2905.10906893320     Delta-E=       -0.000014689665 Rises=F Damp=F
 DIIS: error= 4.61D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10906893320     IErMin=13 ErrMin= 4.61D-05
 ErrMax= 4.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 3.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.192D-03-0.347D-03-0.109D-02 0.103D-02 0.591D-02
 Coeff-Com:  0.989D-02 0.560D-01 0.198D+00-0.349D+00-0.647D+00 0.550D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.135D-03-0.192D-03-0.347D-03-0.109D-02 0.103D-02 0.591D-02
 Coeff:      0.989D-02 0.560D-01 0.198D+00-0.349D+00-0.647D+00 0.550D+00
 Coeff:      0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=1.44D-03 DE=-1.47D-05 OVMax= 3.43D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.25D-06    CP:  1.00D+00  1.83D-01  9.42D-01  9.87D-01  9.52D-01
                    CP:  1.22D+00  1.76D+00  1.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00
 E= -2905.10907423317     Delta-E=       -0.000005299971 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10907423317     IErMin=14 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-05 0.901D-04 0.650D-03 0.115D-02 0.531D-03-0.379D-02
 Coeff-Com: -0.190D-01 0.261D-01 0.204D+00-0.402D-01-0.446D+00-0.966D-01
 Coeff-Com:  0.598D+00 0.775D+00
 Coeff:     -0.574D-05 0.901D-04 0.650D-03 0.115D-02 0.531D-03-0.379D-02
 Coeff:     -0.190D-01 0.261D-01 0.204D+00-0.402D-01-0.446D+00-0.966D-01
 Coeff:      0.598D+00 0.775D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.66D-06 MaxDP=1.02D-03 DE=-5.30D-06 OVMax= 1.24D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  1.00D+00  1.83D-01  9.42D-01  9.88D-01  9.54D-01
                    CP:  1.22D+00  1.77D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00  1.40D+00
 E= -2905.10907483511     Delta-E=       -0.000000601935 Rises=F Damp=F
 DIIS: error= 7.01D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10907483511     IErMin=15 ErrMin= 7.01D-06
 ErrMax= 7.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 3.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.450D-04 0.133D-03 0.246D-03-0.130D-02-0.326D-02
 Coeff-Com: -0.194D-02 0.277D-02-0.765D-02 0.213D-01 0.444D-01-0.727D-01
 Coeff-Com: -0.929D-01 0.122D+00 0.989D+00
 Coeff:     -0.192D-04 0.450D-04 0.133D-03 0.246D-03-0.130D-02-0.326D-02
 Coeff:     -0.194D-02 0.277D-02-0.765D-02 0.213D-01 0.444D-01-0.727D-01
 Coeff:     -0.929D-01 0.122D+00 0.989D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=5.04D-04 DE=-6.02D-07 OVMax= 2.60D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  1.00D+00  1.83D-01  9.42D-01  9.88D-01  9.53D-01
                    CP:  1.22D+00  1.77D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00  1.50D+00  1.21D+00
 E= -2905.10907487849     Delta-E=       -0.000000043379 Rises=F Damp=F
 DIIS: error= 4.49D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10907487849     IErMin=16 ErrMin= 4.49D-06
 ErrMax= 4.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 5.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.448D-05-0.676D-07-0.412D-05-0.251D-05-0.416D-03-0.729D-03
 Coeff-Com:  0.125D-02-0.226D-02-0.215D-01 0.121D-01 0.660D-01-0.112D-01
 Coeff-Com: -0.115D+00-0.757D-01 0.349D+00 0.798D+00
 Coeff:     -0.448D-05-0.676D-07-0.412D-05-0.251D-05-0.416D-03-0.729D-03
 Coeff:      0.125D-02-0.226D-02-0.215D-01 0.121D-01 0.660D-01-0.112D-01
 Coeff:     -0.115D+00-0.757D-01 0.349D+00 0.798D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.20D-07 MaxDP=8.12D-05 DE=-4.34D-08 OVMax= 6.31D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.91D-07    CP:  1.00D+00  1.83D-01  9.42D-01  9.88D-01  9.54D-01
                    CP:  1.22D+00  1.77D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.43D+00  1.52D+00  1.29D+00
                    CP:  1.19D+00
 E= -2905.10907489008     Delta-E=       -0.000000011590 Rises=F Damp=F
 DIIS: error= 3.69D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10907489008     IErMin=17 ErrMin= 3.69D-06
 ErrMax= 3.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-05-0.785D-05-0.425D-04-0.656D-04 0.371D-03 0.873D-03
 Coeff-Com:  0.178D-03-0.191D-02 0.112D-02 0.109D-02-0.972D-02 0.887D-02
 Coeff-Com:  0.200D-01-0.193D-01-0.204D+00-0.249D-01 0.123D+01
 Coeff:      0.398D-05-0.785D-05-0.425D-04-0.656D-04 0.371D-03 0.873D-03
 Coeff:      0.178D-03-0.191D-02 0.112D-02 0.109D-02-0.972D-02 0.887D-02
 Coeff:      0.200D-01-0.193D-01-0.204D+00-0.249D-01 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=4.63D-05 DE=-1.16D-08 OVMax= 6.01D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.00D-07    CP:  1.00D+00  1.83D-01  9.42D-01  9.88D-01  9.54D-01
                    CP:  1.22D+00  1.77D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.43D+00  1.52D+00  1.32D+00
                    CP:  1.38D+00  1.39D+00
 E= -2905.10907490020     Delta-E=       -0.000000010119 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10907490020     IErMin=18 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 5.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05 0.137D-05 0.590D-05 0.677D-05 0.133D-03 0.241D-03
 Coeff-Com: -0.398D-03 0.141D-02 0.726D-02-0.613D-02-0.257D-01 0.519D-02
 Coeff-Com:  0.481D-01 0.364D-01-0.137D+00-0.403D+00-0.243D+00 0.172D+01
 Coeff:      0.103D-05 0.137D-05 0.590D-05 0.677D-05 0.133D-03 0.241D-03
 Coeff:     -0.398D-03 0.141D-02 0.726D-02-0.613D-02-0.257D-01 0.519D-02
 Coeff:      0.481D-01 0.364D-01-0.137D+00-0.403D+00-0.243D+00 0.172D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.57D-07 MaxDP=3.85D-05 DE=-1.01D-08 OVMax= 8.76D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00  1.83D-01  9.42D-01  9.88D-01  9.54D-01
                    CP:  1.22D+00  1.77D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.43D+00  1.53D+00  1.34D+00
                    CP:  1.55D+00  1.95D+00  1.94D+00
 E= -2905.10907491192     Delta-E=       -0.000000011722 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10907491192     IErMin=19 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 3.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-05 0.684D-05 0.536D-04 0.814D-04-0.241D-03-0.724D-03
 Coeff-Com: -0.424D-03 0.188D-02 0.224D-02-0.342D-02 0.996D-03-0.285D-02
 Coeff-Com: -0.746D-02 0.180D-01 0.128D+00-0.143D-01-0.102D+01 0.192D+00
 Coeff-Com:  0.171D+01
 Coeff:     -0.351D-05 0.684D-05 0.536D-04 0.814D-04-0.241D-03-0.724D-03
 Coeff:     -0.424D-03 0.188D-02 0.224D-02-0.342D-02 0.996D-03-0.285D-02
 Coeff:     -0.746D-02 0.180D-01 0.128D+00-0.143D-01-0.102D+01 0.192D+00
 Coeff:      0.171D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=3.90D-05 DE=-1.17D-08 OVMax= 1.10D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.00D+00  1.83D-01  9.42D-01  9.88D-01  9.54D-01
                    CP:  1.22D+00  1.77D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00  1.53D+00  1.36D+00
                    CP:  1.75D+00  2.47D+00  3.00D+00  2.08D+00
 E= -2905.10907492161     Delta-E=       -0.000000009692 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492161     IErMin=20 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 1.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-06 0.258D-06 0.658D-05 0.787D-05-0.120D-03-0.288D-03
 Coeff-Com: -0.128D-04-0.282D-03-0.945D-03 0.158D-02 0.857D-02-0.237D-02
 Coeff-Com: -0.201D-01-0.127D-01 0.782D-01 0.217D+00-0.151D-01-0.941D+00
 Coeff-Com:  0.280D+00 0.141D+01
 Coeff:     -0.705D-06 0.258D-06 0.658D-05 0.787D-05-0.120D-03-0.288D-03
 Coeff:     -0.128D-04-0.282D-03-0.945D-03 0.158D-02 0.857D-02-0.237D-02
 Coeff:     -0.201D-01-0.127D-01 0.782D-01 0.217D+00-0.151D-01-0.941D+00
 Coeff:      0.280D+00 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.16D-07 MaxDP=3.10D-05 DE=-9.69D-09 OVMax= 8.02D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10907492457     Delta-E=       -0.000000002956 Rises=F Damp=F
 DIIS: error= 4.34D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492457     IErMin=20 ErrMin= 4.34D-07
 ErrMax= 4.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 6.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-07-0.109D-04-0.115D-04 0.474D-04 0.137D-03-0.867D-05
 Coeff-Com: -0.630D-03-0.906D-03 0.207D-02 0.155D-02-0.150D-02-0.200D-02
 Coeff-Com: -0.370D-02-0.800D-02 0.284D-01 0.201D+00-0.162D+00-0.336D+00
 Coeff-Com:  0.199D+00 0.108D+01
 Coeff:     -0.469D-07-0.109D-04-0.115D-04 0.474D-04 0.137D-03-0.867D-05
 Coeff:     -0.630D-03-0.906D-03 0.207D-02 0.155D-02-0.150D-02-0.200D-02
 Coeff:     -0.370D-02-0.800D-02 0.284D-01 0.201D+00-0.162D+00-0.336D+00
 Coeff:      0.199D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.86D-08 MaxDP=1.20D-05 DE=-2.96D-09 OVMax= 2.42D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.61D-08    CP:  1.00D+00
 E= -2905.10907492489     Delta-E=       -0.000000000327 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492489     IErMin=20 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-05-0.363D-05 0.391D-04 0.106D-03 0.458D-05-0.771D-04
 Coeff-Com: -0.190D-03 0.282D-03-0.126D-02 0.351D-04 0.361D-02 0.182D-02
 Coeff-Com: -0.184D-01-0.460D-01 0.544D-01 0.191D+00-0.158D+00-0.300D+00
 Coeff-Com:  0.279D+00 0.994D+00
 Coeff:     -0.463D-05-0.363D-05 0.391D-04 0.106D-03 0.458D-05-0.771D-04
 Coeff:     -0.190D-03 0.282D-03-0.126D-02 0.351D-04 0.361D-02 0.182D-02
 Coeff:     -0.184D-01-0.460D-01 0.544D-01 0.191D+00-0.158D+00-0.300D+00
 Coeff:      0.279D+00 0.994D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.94D-08 MaxDP=9.06D-06 DE=-3.27D-10 OVMax= 8.87D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  1.00D+00  1.35D+00
 E= -2905.10907492505     Delta-E=       -0.000000000158 Rises=F Damp=F
 DIIS: error= 2.11D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492505     IErMin=20 ErrMin= 2.11D-07
 ErrMax= 2.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 4.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.665D-06-0.157D-05 0.237D-05 0.337D-04 0.130D-03 0.121D-03
 Coeff-Com: -0.563D-03-0.617D-03 0.678D-03 0.132D-02 0.882D-03-0.363D-02
 Coeff-Com: -0.191D-01-0.364D-01 0.946D-01 0.485D-01-0.137D+00-0.248D+00
 Coeff-Com:  0.258D+00 0.104D+01
 Coeff:     -0.665D-06-0.157D-05 0.237D-05 0.337D-04 0.130D-03 0.121D-03
 Coeff:     -0.563D-03-0.617D-03 0.678D-03 0.132D-02 0.882D-03-0.363D-02
 Coeff:     -0.191D-01-0.364D-01 0.946D-01 0.485D-01-0.137D+00-0.248D+00
 Coeff:      0.258D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=4.03D-06 DE=-1.58D-10 OVMax= 5.24D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.49D+00  1.51D+00
 E= -2905.10907492508     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492508     IErMin=20 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-05-0.101D-04-0.232D-04-0.108D-03 0.738D-04 0.154D-03
 Coeff-Com:  0.301D-03-0.689D-04-0.976D-03-0.810D-03 0.366D-02 0.162D-01
 Coeff-Com:  0.278D-04-0.764D-01 0.288D-01 0.123D+00-0.292D-01-0.418D+00
 Coeff-Com: -0.238D+00 0.159D+01
 Coeff:      0.293D-05-0.101D-04-0.232D-04-0.108D-03 0.738D-04 0.154D-03
 Coeff:      0.301D-03-0.689D-04-0.976D-03-0.810D-03 0.366D-02 0.162D-01
 Coeff:      0.278D-04-0.764D-01 0.288D-01 0.123D+00-0.292D-01-0.418D+00
 Coeff:     -0.238D+00 0.159D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=5.90D-06 DE=-2.73D-11 OVMax= 4.96D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  1.62D+00  1.98D+00  1.63D+00
 E= -2905.10907492502     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10907492508     IErMin=20 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-06-0.823D-05-0.529D-04-0.949D-04 0.248D-03 0.276D-03
 Coeff-Com: -0.272D-03-0.613D-03-0.314D-03 0.252D-02 0.897D-02 0.118D-01
 Coeff-Com: -0.482D-01-0.121D-01 0.744D-01 0.951D-01-0.155D+00-0.496D+00
 Coeff-Com:  0.108D+00 0.141D+01
 Coeff:     -0.157D-06-0.823D-05-0.529D-04-0.949D-04 0.248D-03 0.276D-03
 Coeff:     -0.272D-03-0.613D-03-0.314D-03 0.252D-02 0.897D-02 0.118D-01
 Coeff:     -0.482D-01-0.121D-01 0.744D-01 0.951D-01-0.155D+00-0.496D+00
 Coeff:      0.108D+00 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.29D-08 MaxDP=4.15D-06 DE= 5.82D-11 OVMax= 4.35D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.18D-09    CP:  1.00D+00  1.70D+00  2.36D+00  2.01D+00  1.61D+00
 E= -2905.10907492506     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10907492508     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 5.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.529D-04-0.135D-04-0.166D-04-0.160D-03 0.752D-05
 Coeff-Com:  0.423D-03 0.278D-03-0.213D-02-0.709D-02 0.784D-02 0.335D-01
 Coeff-Com: -0.276D-01-0.587D-01 0.467D-01 0.247D+00 0.451D-01-0.101D+01
 Coeff-Com:  0.183D+00 0.154D+01
 Coeff:     -0.107D-04 0.529D-04-0.135D-04-0.166D-04-0.160D-03 0.752D-05
 Coeff:      0.423D-03 0.278D-03-0.213D-02-0.709D-02 0.784D-02 0.335D-01
 Coeff:     -0.276D-01-0.587D-01 0.467D-01 0.247D+00 0.451D-01-0.101D+01
 Coeff:      0.183D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=3.63D-06 DE=-4.09D-11 OVMax= 4.35D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.00D+00  1.76D+00  2.63D+00  2.24D+00  2.16D+00
                    CP:  2.50D+00
 E= -2905.10907492516     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 6.03D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492516     IErMin=20 ErrMin= 6.03D-08
 ErrMax= 6.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 3.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-04 0.145D-03-0.201D-03-0.314D-03 0.206D-03 0.483D-03
 Coeff-Com:  0.194D-03-0.193D-02-0.533D-02-0.595D-02 0.292D-01 0.475D-02
 Coeff-Com: -0.460D-01-0.476D-01 0.115D+00 0.280D+00-0.203D+00-0.774D+00
 Coeff-Com:  0.228D+00 0.143D+01
 Coeff:      0.514D-04 0.145D-03-0.201D-03-0.314D-03 0.206D-03 0.483D-03
 Coeff:      0.194D-03-0.193D-02-0.533D-02-0.595D-02 0.292D-01 0.475D-02
 Coeff:     -0.460D-01-0.476D-01 0.115D+00 0.280D+00-0.203D+00-0.774D+00
 Coeff:      0.228D+00 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=3.98D-06 DE=-1.01D-10 OVMax= 3.25D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.00D-09    CP:  1.00D+00  1.79D+00  2.74D+00  2.33D+00  2.67D+00
                    CP:  3.00D+00  1.71D+00
 E= -2905.10907492520     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492520     IErMin=20 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-04-0.364D-04 0.656D-04 0.272D-04-0.180D-03-0.142D-03
 Coeff-Com:  0.881D-03 0.257D-02-0.373D-02-0.111D-01 0.113D-01 0.192D-01
 Coeff-Com: -0.239D-01-0.796D-01 0.131D-01 0.346D+00-0.170D+00-0.489D+00
 Coeff-Com:  0.168D+00 0.122D+01
 Coeff:      0.146D-04-0.364D-04 0.656D-04 0.272D-04-0.180D-03-0.142D-03
 Coeff:      0.881D-03 0.257D-02-0.373D-02-0.111D-01 0.113D-01 0.192D-01
 Coeff:     -0.239D-01-0.796D-01 0.131D-01 0.346D+00-0.170D+00-0.489D+00
 Coeff:      0.168D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.69D-09 MaxDP=2.26D-06 DE=-4.00D-11 OVMax= 1.29D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.18D-09    CP:  1.00D+00  1.79D+00  2.75D+00  2.35D+00  2.86D+00
                    CP:  3.00D+00  2.22D+00  1.70D+00
 E= -2905.10907492521     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.37D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10907492521     IErMin=20 ErrMin= 6.37D-09
 ErrMax= 6.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 3.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.122D-04-0.493D-04-0.382D-04 0.654D-04 0.706D-03
 Coeff-Com:  0.128D-02-0.758D-03-0.845D-02 0.306D-02 0.157D-01 0.287D-02
 Coeff-Com: -0.536D-01-0.648D-01 0.177D+00 0.147D+00-0.277D+00-0.324D+00
 Coeff-Com:  0.576D+00 0.806D+00
 Coeff:      0.121D-04 0.122D-04-0.493D-04-0.382D-04 0.654D-04 0.706D-03
 Coeff:      0.128D-02-0.758D-03-0.845D-02 0.306D-02 0.157D-01 0.287D-02
 Coeff:     -0.536D-01-0.648D-01 0.177D+00 0.147D+00-0.277D+00-0.324D+00
 Coeff:      0.576D+00 0.806D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.69D-09 MaxDP=9.26D-07 DE=-4.55D-12 OVMax= 4.49D-07

 Error on total polarization charges =  0.01692
 SCF Done:  E(UBHandHLYP) =  -2905.10907493     A.U. after   29 cycles
            NFock= 29  Conv=0.37D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900712126760D+03 PE=-1.118528763409D+04 EE= 3.223978853355D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Aug  5 10:56:26 2021, MaxMem=  4294967296 cpu:     13536.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12710035D+03


 **** Warning!!: The largest beta MO coefficient is  0.12738773D+03

 Leave Link  801 at Thu Aug  5 10:56:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 10:56:28 2021, MaxMem=  4294967296 cpu:        21.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 10:56:29 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 11:11:00 2021, MaxMem=  4294967296 cpu:     13887.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.82D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.56D+01 4.82D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.49D-01 1.64D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.13D-03 8.29D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.99D-05 6.48D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 6.08D-07 5.71D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.45D-09 4.86D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.95D-11 4.58D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.43D-13 4.25D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D-14 1.06D-08.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.61D-16 1.19D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.20D-15 3.60D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.93D-15 2.53D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 3.05D-15 2.95D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 7.16D-15 4.79D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-15 3.91D-09.
      3 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 2.43D-15 2.65D-09.
      3 vectors produced by pass 17 Test12= 8.78D-14 1.00D-09 XBig12= 2.39D-15 2.37D-09.
      3 vectors produced by pass 18 Test12= 8.78D-14 1.00D-09 XBig12= 9.00D-15 5.56D-09.
      3 vectors produced by pass 19 Test12= 8.78D-14 1.00D-09 XBig12= 4.13D-15 3.22D-09.
      3 vectors produced by pass 20 Test12= 8.78D-14 1.00D-09 XBig12= 6.76D-15 3.43D-09.
      3 vectors produced by pass 21 Test12= 8.78D-14 1.00D-09 XBig12= 8.25D-15 4.70D-09.
      3 vectors produced by pass 22 Test12= 8.78D-14 1.00D-09 XBig12= 3.75D-15 4.46D-09.
      3 vectors produced by pass 23 Test12= 8.78D-14 1.00D-09 XBig12= 8.41D-15 4.79D-09.
      2 vectors produced by pass 24 Test12= 8.78D-14 1.00D-09 XBig12= 3.82D-15 3.57D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.47D-15
 Solved reduced A of dimension   912 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 12:40:18 2021, MaxMem=  4294967296 cpu:     85641.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37935-102.75067 -39.75326 -34.83686 -34.82443
 Alpha  occ. eigenvalues --  -34.79793 -19.77418 -19.76190 -19.73324 -19.71506
 Alpha  occ. eigenvalues --  -14.86018 -14.85623 -10.78082 -10.76817 -10.66768
 Alpha  occ. eigenvalues --  -10.66292 -10.61072 -10.60868 -10.57981 -10.57734
 Alpha  occ. eigenvalues --  -10.57715 -10.57148  -9.82726  -7.47807  -7.47468
 Alpha  occ. eigenvalues --   -7.47455  -4.78137  -3.24104  -3.21663  -3.16364
 Alpha  occ. eigenvalues --   -1.32195  -1.30760  -1.22408  -1.20892  -1.08932
 Alpha  occ. eigenvalues --   -1.08486  -0.94187  -0.93671  -0.87052  -0.86458
 Alpha  occ. eigenvalues --   -0.85316  -0.80588  -0.80117  -0.75712  -0.74935
 Alpha  occ. eigenvalues --   -0.69717  -0.69570  -0.67020  -0.65850  -0.64975
 Alpha  occ. eigenvalues --   -0.63787  -0.63613  -0.61079  -0.59150  -0.58549
 Alpha  occ. eigenvalues --   -0.58197  -0.57553  -0.56940  -0.55683  -0.54939
 Alpha  occ. eigenvalues --   -0.54264  -0.53977  -0.53584  -0.52925  -0.52475
 Alpha  occ. eigenvalues --   -0.51615  -0.50810  -0.50109  -0.48243  -0.47852
 Alpha  occ. eigenvalues --   -0.46310  -0.46088  -0.45501  -0.45284  -0.44599
 Alpha  occ. eigenvalues --   -0.43689  -0.42790  -0.41818  -0.41490  -0.41169
 Alpha  occ. eigenvalues --   -0.41038  -0.40756  -0.40079  -0.39130  -0.34718
 Alpha  occ. eigenvalues --   -0.34619  -0.34462
 Alpha virt. eigenvalues --   -0.00674   0.00446   0.01019   0.01608   0.01831
 Alpha virt. eigenvalues --    0.02253   0.02633   0.03174   0.03583   0.04211
 Alpha virt. eigenvalues --    0.04696   0.04836   0.05042   0.05253   0.05472
 Alpha virt. eigenvalues --    0.06109   0.06678   0.06842   0.07023   0.07347
 Alpha virt. eigenvalues --    0.08138   0.08466   0.08892   0.09174   0.09296
 Alpha virt. eigenvalues --    0.09923   0.10537   0.10680   0.10840   0.11296
 Alpha virt. eigenvalues --    0.11432   0.11704   0.12136   0.12440   0.13175
 Alpha virt. eigenvalues --    0.13593   0.13841   0.13967   0.14281   0.14479
 Alpha virt. eigenvalues --    0.14631   0.15071   0.15254   0.15370   0.15522
 Alpha virt. eigenvalues --    0.15659   0.16041   0.16093   0.16575   0.16649
 Alpha virt. eigenvalues --    0.16961   0.17216   0.17759   0.17883   0.18124
 Alpha virt. eigenvalues --    0.18435   0.18468   0.18716   0.19324   0.19491
 Alpha virt. eigenvalues --    0.19600   0.20011   0.20332   0.20834   0.20946
 Alpha virt. eigenvalues --    0.21277   0.21381   0.21612   0.22170   0.22693
 Alpha virt. eigenvalues --    0.22784   0.23178   0.23254   0.24021   0.24095
 Alpha virt. eigenvalues --    0.24464   0.24632   0.25607   0.25773   0.26318
 Alpha virt. eigenvalues --    0.26680   0.26935   0.27078   0.27360   0.27986
 Alpha virt. eigenvalues --    0.28096   0.28893   0.29073   0.29343   0.29685
 Alpha virt. eigenvalues --    0.30074   0.30555   0.30682   0.31118   0.31583
 Alpha virt. eigenvalues --    0.31981   0.32372   0.32719   0.32981   0.33045
 Alpha virt. eigenvalues --    0.33318   0.33639   0.34254   0.34322   0.34669
 Alpha virt. eigenvalues --    0.35179   0.35862   0.36259   0.36817   0.37210
 Alpha virt. eigenvalues --    0.37528   0.37813   0.38071   0.38408   0.38953
 Alpha virt. eigenvalues --    0.39684   0.40071   0.40600   0.41088   0.41185
 Alpha virt. eigenvalues --    0.41599   0.42857   0.43643   0.43751   0.44936
 Alpha virt. eigenvalues --    0.45140   0.45939   0.45983   0.46383   0.47094
 Alpha virt. eigenvalues --    0.47445   0.48920   0.50044   0.50609   0.50874
 Alpha virt. eigenvalues --    0.51489   0.51987   0.52371   0.52958   0.53770
 Alpha virt. eigenvalues --    0.54473   0.54918   0.55615   0.55968   0.57532
 Alpha virt. eigenvalues --    0.57813   0.59020   0.59361   0.60006   0.60224
 Alpha virt. eigenvalues --    0.61337   0.61766   0.62051   0.62741   0.63910
 Alpha virt. eigenvalues --    0.65164   0.65581   0.66466   0.67308   0.67604
 Alpha virt. eigenvalues --    0.68946   0.69718   0.70257   0.71066   0.71350
 Alpha virt. eigenvalues --    0.71401   0.72781   0.73821   0.74211   0.74607
 Alpha virt. eigenvalues --    0.74833   0.75457   0.75570   0.75988   0.76269
 Alpha virt. eigenvalues --    0.76501   0.77685   0.78137   0.78766   0.79652
 Alpha virt. eigenvalues --    0.80062   0.81134   0.81727   0.81864   0.82089
 Alpha virt. eigenvalues --    0.82760   0.83309   0.83826   0.84470   0.85009
 Alpha virt. eigenvalues --    0.85800   0.86796   0.87209   0.88763   0.88953
 Alpha virt. eigenvalues --    0.90035   0.90971   0.92563   0.93722   0.96394
 Alpha virt. eigenvalues --    0.98285   0.98567   0.98856   0.99559   1.00984
 Alpha virt. eigenvalues --    1.03632   1.05150   1.06001   1.06769   1.07326
 Alpha virt. eigenvalues --    1.09453   1.09509   1.11251   1.12809   1.13764
 Alpha virt. eigenvalues --    1.14544   1.14969   1.15903   1.17249   1.18396
 Alpha virt. eigenvalues --    1.19424   1.20534   1.21422   1.21936   1.23336
 Alpha virt. eigenvalues --    1.24658   1.26190   1.26587   1.29039   1.29167
 Alpha virt. eigenvalues --    1.30591   1.31474   1.32467   1.33695   1.34616
 Alpha virt. eigenvalues --    1.35407   1.36806   1.38417   1.38990   1.40336
 Alpha virt. eigenvalues --    1.42284   1.44649   1.46930   1.48093   1.48840
 Alpha virt. eigenvalues --    1.52560   1.53226   1.53645   1.54185   1.55423
 Alpha virt. eigenvalues --    1.55640   1.56975   1.57523   1.57970   1.59045
 Alpha virt. eigenvalues --    1.59451   1.60183   1.61548   1.62897   1.63445
 Alpha virt. eigenvalues --    1.64015   1.65531   1.65925   1.66686   1.66911
 Alpha virt. eigenvalues --    1.68069   1.68402   1.69166   1.69779   1.70724
 Alpha virt. eigenvalues --    1.71654   1.72178   1.72933   1.73748   1.74370
 Alpha virt. eigenvalues --    1.74882   1.76795   1.77262   1.77466   1.78757
 Alpha virt. eigenvalues --    1.79652   1.80460   1.80974   1.81962   1.83047
 Alpha virt. eigenvalues --    1.83953   1.85025   1.86338   1.87109   1.87775
 Alpha virt. eigenvalues --    1.89226   1.89404   1.90009   1.90176   1.91024
 Alpha virt. eigenvalues --    1.92261   1.93328   1.94488   1.95772   1.96940
 Alpha virt. eigenvalues --    1.98485   1.99872   2.00420   2.01569   2.03022
 Alpha virt. eigenvalues --    2.04068   2.05122   2.06755   2.07861   2.08899
 Alpha virt. eigenvalues --    2.09869   2.11869   2.12353   2.13404   2.14905
 Alpha virt. eigenvalues --    2.16750   2.18162   2.18658   2.19138   2.19955
 Alpha virt. eigenvalues --    2.20883   2.22924   2.23795   2.25228   2.25893
 Alpha virt. eigenvalues --    2.26656   2.27602   2.28139   2.29098   2.30196
 Alpha virt. eigenvalues --    2.31728   2.35038   2.36090   2.38578   2.39544
 Alpha virt. eigenvalues --    2.41405   2.43948   2.45909   2.47524   2.48541
 Alpha virt. eigenvalues --    2.49440   2.49994   2.51616   2.53364   2.56156
 Alpha virt. eigenvalues --    2.58913   2.59768   2.60053   2.61627   2.62262
 Alpha virt. eigenvalues --    2.63339   2.63879   2.64099   2.64622   2.65041
 Alpha virt. eigenvalues --    2.65283   2.66416   2.67145   2.68195   2.68968
 Alpha virt. eigenvalues --    2.70928   2.72601   2.73280   2.74007   2.75599
 Alpha virt. eigenvalues --    2.75765   2.76646   2.77567   2.77964   2.78963
 Alpha virt. eigenvalues --    2.79933   2.81382   2.82916   2.83686   2.85033
 Alpha virt. eigenvalues --    2.87108   2.87164   2.87737   2.88257   2.90025
 Alpha virt. eigenvalues --    2.91707   2.93612   2.96184   2.97110   2.97702
 Alpha virt. eigenvalues --    2.98156   2.98912   3.00206   3.01393   3.04031
 Alpha virt. eigenvalues --    3.06668   3.07048   3.08854   3.10056   3.10363
 Alpha virt. eigenvalues --    3.13443   3.13836   3.15426   3.15512   3.16452
 Alpha virt. eigenvalues --    3.18231   3.18846   3.20834   3.23018   3.25390
 Alpha virt. eigenvalues --    3.27038   3.28325   3.31921   3.32878   3.33290
 Alpha virt. eigenvalues --    3.35247   3.36063   3.40004   3.41191   3.42654
 Alpha virt. eigenvalues --    3.45996   3.48370   3.50261   3.60601   3.62417
 Alpha virt. eigenvalues --    3.69952   3.73574   3.75341   3.76600   3.83396
 Alpha virt. eigenvalues --    3.85138   3.93880   3.94670   3.95049   3.95438
 Alpha virt. eigenvalues --    3.98474   3.98715   3.99097   3.99442   3.99995
 Alpha virt. eigenvalues --    4.01179   4.01793   4.02857   4.04212   4.05712
 Alpha virt. eigenvalues --    4.08253   4.09196   4.10256   4.10829   4.16341
 Alpha virt. eigenvalues --    4.22524   4.25130   4.26103   4.26242   4.30393
 Alpha virt. eigenvalues --    4.39815   4.43356   4.46963   4.47631   4.51325
 Alpha virt. eigenvalues --    4.54809   4.88578   4.89286   4.98360   4.99968
 Alpha virt. eigenvalues --    5.17968   5.20140   5.25750   5.28388   5.46643
 Alpha virt. eigenvalues --    5.48569   5.60747   5.62763   5.84903   5.87456
 Alpha virt. eigenvalues --    6.11219   6.14844   7.61804   7.65841   7.67950
 Alpha virt. eigenvalues --    7.72345   7.80051  10.06703  10.13438  10.19736
 Alpha virt. eigenvalues --   10.30097  24.21157  24.22323  24.24467  24.26604
 Alpha virt. eigenvalues --   24.27941  24.28837  24.41452  24.42371  24.42408
 Alpha virt. eigenvalues --   24.43257  26.30919  26.53336  26.81946  32.99748
 Alpha virt. eigenvalues --   36.09999  36.12604  43.72510  43.77250  43.84674
 Alpha virt. eigenvalues --   50.48998  50.50354  50.61055  50.63260 185.52725
 Alpha virt. eigenvalues --  217.11437 982.31852
  Beta  occ. eigenvalues -- -325.37932-102.74988 -39.72401 -34.79770 -34.79423
  Beta  occ. eigenvalues --  -34.78963 -19.77412 -19.76191 -19.73163 -19.71500
  Beta  occ. eigenvalues --  -14.85811 -14.85406 -10.78086 -10.76815 -10.66771
  Beta  occ. eigenvalues --  -10.66299 -10.61068 -10.60861 -10.57982 -10.57733
  Beta  occ. eigenvalues --  -10.57715 -10.57147  -9.82647  -7.47539  -7.47422
  Beta  occ. eigenvalues --   -7.47410  -4.71656  -3.14196  -3.13296  -3.12691
  Beta  occ. eigenvalues --   -1.32098  -1.30756  -1.22190  -1.20882  -1.08597
  Beta  occ. eigenvalues --   -1.08153  -0.94106  -0.93595  -0.86653  -0.86212
  Beta  occ. eigenvalues --   -0.85281  -0.80584  -0.80113  -0.75587  -0.74875
  Beta  occ. eigenvalues --   -0.69640  -0.69493  -0.66238  -0.65679  -0.64516
  Beta  occ. eigenvalues --   -0.63626  -0.61685  -0.58970  -0.58712  -0.57992
  Beta  occ. eigenvalues --   -0.57108  -0.56665  -0.54641  -0.54571  -0.53116
  Beta  occ. eigenvalues --   -0.52600  -0.52448  -0.51563  -0.51203  -0.51042
  Beta  occ. eigenvalues --   -0.50482  -0.49911  -0.47946  -0.47673  -0.46289
  Beta  occ. eigenvalues --   -0.46142  -0.45585  -0.45115  -0.44532  -0.43623
  Beta  occ. eigenvalues --   -0.43513  -0.41779  -0.41497  -0.41182  -0.41119
  Beta  occ. eigenvalues --   -0.40508  -0.39855  -0.39158  -0.37593  -0.34398
  Beta  occ. eigenvalues --   -0.34212
  Beta virt. eigenvalues --   -0.03947  -0.00623   0.00463   0.01028   0.01614
  Beta virt. eigenvalues --    0.01843   0.02269   0.02658   0.03185   0.03586
  Beta virt. eigenvalues --    0.04223   0.04713   0.04853   0.05070   0.05259
  Beta virt. eigenvalues --    0.05510   0.06114   0.06687   0.06880   0.07046
  Beta virt. eigenvalues --    0.07350   0.08146   0.08480   0.08898   0.09244
  Beta virt. eigenvalues --    0.09332   0.09935   0.10552   0.10693   0.10900
  Beta virt. eigenvalues --    0.11314   0.11444   0.11712   0.12146   0.12455
  Beta virt. eigenvalues --    0.13199   0.13620   0.13855   0.13979   0.14294
  Beta virt. eigenvalues --    0.14491   0.14653   0.15132   0.15294   0.15382
  Beta virt. eigenvalues --    0.15537   0.15707   0.16061   0.16164   0.16579
  Beta virt. eigenvalues --    0.16661   0.16973   0.17234   0.17777   0.17896
  Beta virt. eigenvalues --    0.18137   0.18485   0.18490   0.18730   0.19349
  Beta virt. eigenvalues --    0.19536   0.19625   0.20028   0.20408   0.20844
  Beta virt. eigenvalues --    0.20953   0.21294   0.21409   0.21655   0.22212
  Beta virt. eigenvalues --    0.22718   0.22822   0.23277   0.23285   0.24051
  Beta virt. eigenvalues --    0.24123   0.24481   0.24695   0.25647   0.25795
  Beta virt. eigenvalues --    0.26373   0.26706   0.26958   0.27138   0.27394
  Beta virt. eigenvalues --    0.28021   0.28129   0.28921   0.29155   0.29381
  Beta virt. eigenvalues --    0.29714   0.30108   0.30587   0.30707   0.31133
  Beta virt. eigenvalues --    0.31643   0.32021   0.32420   0.32750   0.33010
  Beta virt. eigenvalues --    0.33086   0.33356   0.33659   0.34314   0.34338
  Beta virt. eigenvalues --    0.34743   0.35217   0.35907   0.36281   0.36912
  Beta virt. eigenvalues --    0.37271   0.37550   0.37883   0.38107   0.38487
  Beta virt. eigenvalues --    0.38997   0.39738   0.40105   0.40625   0.41135
  Beta virt. eigenvalues --    0.41234   0.41625   0.42901   0.43665   0.43844
  Beta virt. eigenvalues --    0.44954   0.45162   0.45983   0.46027   0.46421
  Beta virt. eigenvalues --    0.47133   0.47463   0.48978   0.50129   0.50681
  Beta virt. eigenvalues --    0.50927   0.51534   0.52082   0.52440   0.52999
  Beta virt. eigenvalues --    0.53888   0.54521   0.55000   0.55703   0.56153
  Beta virt. eigenvalues --    0.57612   0.57856   0.59086   0.59428   0.60060
  Beta virt. eigenvalues --    0.60276   0.61386   0.61814   0.62066   0.62798
  Beta virt. eigenvalues --    0.63969   0.65200   0.65631   0.66526   0.67351
  Beta virt. eigenvalues --    0.67669   0.69063   0.69747   0.70277   0.71120
  Beta virt. eigenvalues --    0.71393   0.71428   0.72811   0.73835   0.74315
  Beta virt. eigenvalues --    0.74628   0.74852   0.75468   0.75593   0.76076
  Beta virt. eigenvalues --    0.76299   0.76518   0.77711   0.78158   0.78806
  Beta virt. eigenvalues --    0.79705   0.80094   0.81223   0.81745   0.81889
  Beta virt. eigenvalues --    0.82117   0.82781   0.83355   0.83849   0.84510
  Beta virt. eigenvalues --    0.85190   0.85842   0.86897   0.87265   0.88889
  Beta virt. eigenvalues --    0.89206   0.90080   0.91028   0.92674   0.94008
  Beta virt. eigenvalues --    0.96506   0.98394   0.98723   0.98924   0.99768
  Beta virt. eigenvalues --    1.01046   1.03720   1.05230   1.06071   1.06832
  Beta virt. eigenvalues --    1.07452   1.09692   1.09806   1.11407   1.12875
  Beta virt. eigenvalues --    1.13918   1.14665   1.15083   1.15933   1.17296
  Beta virt. eigenvalues --    1.18427   1.19544   1.20619   1.21458   1.21994
  Beta virt. eigenvalues --    1.23511   1.24737   1.26226   1.26755   1.29113
  Beta virt. eigenvalues --    1.29334   1.30694   1.31515   1.32524   1.33774
  Beta virt. eigenvalues --    1.34707   1.35491   1.36843   1.38583   1.39063
  Beta virt. eigenvalues --    1.40503   1.42315   1.44865   1.47028   1.48158
  Beta virt. eigenvalues --    1.48888   1.52637   1.53277   1.53688   1.54231
  Beta virt. eigenvalues --    1.55434   1.55685   1.57049   1.57553   1.58062
  Beta virt. eigenvalues --    1.59078   1.59476   1.60316   1.61860   1.62952
  Beta virt. eigenvalues --    1.63522   1.64061   1.65565   1.65953   1.66758
  Beta virt. eigenvalues --    1.67368   1.68098   1.68413   1.69251   1.69816
  Beta virt. eigenvalues --    1.70769   1.71723   1.72365   1.73021   1.73846
  Beta virt. eigenvalues --    1.74419   1.74949   1.76862   1.77307   1.77498
  Beta virt. eigenvalues --    1.78855   1.79727   1.80491   1.81070   1.82015
  Beta virt. eigenvalues --    1.83087   1.84086   1.85156   1.86401   1.87161
  Beta virt. eigenvalues --    1.87883   1.89400   1.89445   1.90114   1.90279
  Beta virt. eigenvalues --    1.91110   1.92305   1.93407   1.94652   1.96090
  Beta virt. eigenvalues --    1.97453   1.98728   1.99975   2.00579   2.01686
  Beta virt. eigenvalues --    2.03315   2.04159   2.05270   2.06893   2.08116
  Beta virt. eigenvalues --    2.08963   2.10069   2.12120   2.12542   2.13531
  Beta virt. eigenvalues --    2.14993   2.16871   2.18232   2.18865   2.19254
  Beta virt. eigenvalues --    2.20004   2.20987   2.23075   2.23984   2.25443
  Beta virt. eigenvalues --    2.26026   2.26772   2.27928   2.28328   2.29367
  Beta virt. eigenvalues --    2.30406   2.31978   2.36108   2.36527   2.38864
  Beta virt. eigenvalues --    2.39735   2.42323   2.43976   2.45974   2.47714
  Beta virt. eigenvalues --    2.48610   2.49604   2.50622   2.51825   2.53652
  Beta virt. eigenvalues --    2.56414   2.58994   2.59803   2.60246   2.61697
  Beta virt. eigenvalues --    2.62340   2.63426   2.63947   2.64191   2.64642
  Beta virt. eigenvalues --    2.65099   2.65322   2.66488   2.67267   2.68207
  Beta virt. eigenvalues --    2.69085   2.71079   2.72681   2.73550   2.74191
  Beta virt. eigenvalues --    2.75697   2.75811   2.76791   2.77684   2.78078
  Beta virt. eigenvalues --    2.79000   2.79995   2.81447   2.82957   2.83712
  Beta virt. eigenvalues --    2.85043   2.87160   2.87191   2.87789   2.88290
  Beta virt. eigenvalues --    2.90042   2.91765   2.93730   2.96246   2.97164
  Beta virt. eigenvalues --    2.97741   2.98282   2.98945   3.00259   3.01487
  Beta virt. eigenvalues --    3.04122   3.06751   3.07240   3.08934   3.10193
  Beta virt. eigenvalues --    3.10464   3.13470   3.13869   3.15461   3.15569
  Beta virt. eigenvalues --    3.16484   3.18284   3.18861   3.20871   3.23191
  Beta virt. eigenvalues --    3.25464   3.27065   3.28435   3.31985   3.32903
  Beta virt. eigenvalues --    3.33317   3.35329   3.36122   3.40091   3.41255
  Beta virt. eigenvalues --    3.42675   3.46102   3.48476   3.50281   3.60625
  Beta virt. eigenvalues --    3.62437   3.70076   3.73682   3.75508   3.76639
  Beta virt. eigenvalues --    3.83512   3.85163   3.93889   3.94692   3.95057
  Beta virt. eigenvalues --    3.95454   3.98489   3.98728   3.99112   3.99491
  Beta virt. eigenvalues --    4.00124   4.01550   4.02513   4.03482   4.05613
  Beta virt. eigenvalues --    4.07459   4.08806   4.10282   4.11980   4.15419
  Beta virt. eigenvalues --    4.20983   4.22993   4.25157   4.26216   4.26573
  Beta virt. eigenvalues --    4.32237   4.40309   4.43666   4.46986   4.47663
  Beta virt. eigenvalues --    4.51468   4.54996   4.88700   4.89415   4.98469
  Beta virt. eigenvalues --    5.00079   5.17965   5.20138   5.25863   5.28406
  Beta virt. eigenvalues --    5.46902   5.48658   5.60784   5.62768   5.84940
  Beta virt. eigenvalues --    5.87481   6.11286   6.14925   7.63765   7.67614
  Beta virt. eigenvalues --    7.69631   7.74364   7.90688  10.06843  10.15862
  Beta virt. eigenvalues --   10.22752  10.33553  24.21156  24.22321  24.24464
  Beta virt. eigenvalues --   24.26604  24.27943  24.28840  24.41453  24.42371
  Beta virt. eigenvalues --   24.42409  24.43258  26.30960  26.53377  26.82127
  Beta virt. eigenvalues --   33.02579  36.10178  36.12786  43.74361  43.79585
  Beta virt. eigenvalues --   43.87357  50.49020  50.50360  50.61150  50.63275
  Beta virt. eigenvalues --  185.53727 217.11496 982.32039
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.379249  -2.913402  -0.295328   0.021989   0.050732  -0.085034
     2  C   -2.913402   8.044743  -0.082231  -0.020126  -0.077638   0.087300
     3  C   -0.295328  -0.082231   5.967310   0.399839   0.411574   0.388503
     4  H    0.021989  -0.020126   0.399839   0.564756  -0.014544  -0.047751
     5  H    0.050732  -0.077638   0.411574  -0.014544   0.533656  -0.036450
     6  H   -0.085034   0.087300   0.388503  -0.047751  -0.036450   0.532990
     7  C    0.699300  -0.435802  -0.336480   0.002306  -0.004365  -0.016328
     8  H   -0.164080   0.011695   0.024439  -0.004916   0.001240  -0.002887
     9  H    0.011689   0.062700  -0.005434  -0.002030   0.004378   0.005737
    10  H    0.015932  -0.068424   0.000066   0.001620  -0.002250   0.004361
    11  C   -6.495428   0.408619   0.378589  -0.007510  -0.014183  -0.009238
    12  O    0.193697   0.007995  -0.010301   0.000479   0.000257   0.000533
    13  N   -1.787134  -0.061739   0.108667  -0.011387  -0.010199   0.010121
    14  H   -0.053814   0.014524   0.016552  -0.000661  -0.000515   0.001485
    15  H   -0.053002   0.076720  -0.021288   0.000773   0.001182  -0.000033
    16  Cu   0.900610  -0.028193  -0.071578   0.000599  -0.000321  -0.005195
    17  H   -0.001072   0.000231  -0.000002   0.000000  -0.000001   0.000004
    18  H    0.000321  -0.000009   0.000002   0.000000   0.000000  -0.000001
    19  H    0.000187  -0.000046  -0.000013  -0.000005  -0.000001   0.000003
    20  C   -0.004429   0.000349   0.000058  -0.000006   0.000001   0.000004
    21  C   -0.000006   0.003134  -0.000340   0.000085  -0.000010   0.000065
    22  H    0.005869  -0.000522  -0.000070   0.000008  -0.000005   0.000005
    23  C    0.024720  -0.000734  -0.000033   0.000058  -0.000001  -0.000028
    24  H   -0.004230  -0.000192   0.000117  -0.000014   0.000003  -0.000015
    25  O   -0.010079   0.002228   0.000066   0.000001   0.000002   0.000009
    26  C   -0.022441  -0.013314   0.002822  -0.000027   0.000019  -0.000177
    27  H   -0.000205   0.000005  -0.000001   0.000000   0.000000   0.000000
    28  N   -0.183540   0.008739  -0.001538  -0.000420  -0.000003   0.000170
    29  C    0.034305  -0.013062  -0.006204  -0.000321  -0.000170   0.000034
    30  O    0.049960  -0.008691  -0.001820  -0.000042   0.000007   0.000032
    31  H    0.002395  -0.001345  -0.000240  -0.000011  -0.000007  -0.000005
    32  H   -0.000356   0.000201   0.000003   0.000003   0.000000   0.000003
    33  Cl  -0.375392   0.002199   0.013502  -0.002588   0.000036   0.001283
    34  H   -0.136705   0.576824  -0.067283  -0.011874  -0.012452   0.009849
    35  H    0.294756   0.004014  -0.099776  -0.022735   0.002086   0.003416
    36  O    0.061185  -0.034776   0.046821   0.002850   0.001939  -0.012227
    37  H   -0.141260   0.012736  -0.008067  -0.000054  -0.000614  -0.001140
    38  H    0.001431  -0.001672  -0.000028  -0.000045  -0.000003   0.000008
    39  H    0.021934   0.000416   0.000218   0.000263   0.000002  -0.000069
    40  H   -0.046679   0.003633   0.000253  -0.000121   0.000034  -0.000009
               7          8          9         10         11         12
     1  C    0.699300  -0.164080   0.011689   0.015932  -6.495428   0.193697
     2  C   -0.435802   0.011695   0.062700  -0.068424   0.408619   0.007995
     3  C   -0.336480   0.024439  -0.005434   0.000066   0.378589  -0.010301
     4  H    0.002306  -0.004916  -0.002030   0.001620  -0.007510   0.000479
     5  H   -0.004365   0.001240   0.004378  -0.002250  -0.014183   0.000257
     6  H   -0.016328  -0.002887   0.005737   0.004361  -0.009238   0.000533
     7  C    6.081485   0.342931   0.383419   0.424119  -0.435958  -0.003315
     8  H    0.342931   0.603982  -0.046633  -0.031292   0.101767  -0.002432
     9  H    0.383419  -0.046633   0.509570  -0.019237  -0.073263   0.004540
    10  H    0.424119  -0.031292  -0.019237   0.512374  -0.017026  -0.000719
    11  C   -0.435958   0.101767  -0.073263  -0.017026  10.678189   0.133084
    12  O   -0.003315  -0.002432   0.004540  -0.000719   0.133084   7.995951
    13  N   -0.078677   0.040279  -0.024110   0.002464   1.174366  -0.022267
    14  H    0.000870   0.006104  -0.001293   0.000292   0.006380   0.002331
    15  H   -0.002638  -0.006346   0.001140  -0.000830   0.006998  -0.009212
    16  Cu   0.101597   0.010564   0.003877  -0.003519  -1.153595   0.195552
    17  H    0.000110  -0.000047  -0.000017   0.000017  -0.000381   0.000102
    18  H    0.000004  -0.000001   0.000001  -0.000001  -0.000173  -0.000081
    19  H    0.000006   0.000014   0.000001   0.000002  -0.000823   0.000251
    20  C   -0.000222   0.000003  -0.000004   0.000007   0.006451   0.000723
    21  C    0.001199  -0.001339  -0.000108   0.000158  -0.018266  -0.004913
    22  H    0.000764   0.000002  -0.000103   0.000034  -0.011100   0.001301
    23  C    0.000543  -0.000225  -0.000078  -0.000030  -0.026991   0.007783
    24  H   -0.000511   0.000186   0.000089  -0.000018   0.005580   0.000013
    25  O   -0.000516  -0.000228  -0.000043   0.000037   0.006803   0.000126
    26  C    0.004992   0.005548  -0.001043  -0.000429  -0.037628  -0.016456
    27  H    0.000000  -0.000003  -0.000001   0.000000   0.000065   0.000029
    28  N   -0.003236  -0.000547  -0.000075  -0.000085   0.143008  -0.027073
    29  C    0.002644  -0.010164   0.001190   0.001037   0.017063   0.026936
    30  O    0.005253   0.000303   0.000622   0.000351  -0.028911  -0.013690
    31  H    0.000476  -0.001196   0.000133  -0.000006   0.000225   0.000915
    32  H   -0.000023   0.000001  -0.000023   0.000003  -0.000046   0.000213
    33  Cl  -0.011925   0.002502  -0.000012  -0.000521   0.410985  -0.043656
    34  H   -0.067734  -0.008753   0.008456  -0.002862  -0.037866  -0.000862
    35  H   -0.002181   0.003237   0.002238  -0.005983   0.025595  -0.008074
    36  O   -0.025707   0.001721   0.006173  -0.000220   0.239512  -0.101921
    37  H    0.003401   0.001614  -0.005250   0.000209   0.129833  -0.007366
    38  H   -0.000127   0.000384  -0.000001  -0.000031   0.001840  -0.000008
    39  H    0.000757  -0.000360   0.000012   0.000054  -0.018785   0.001708
    40  H   -0.003692  -0.000123   0.000333  -0.000177   0.059325  -0.013924
              13         14         15         16         17         18
     1  C   -1.787134  -0.053814  -0.053002   0.900610  -0.001072   0.000321
     2  C   -0.061739   0.014524   0.076720  -0.028193   0.000231  -0.000009
     3  C    0.108667   0.016552  -0.021288  -0.071578  -0.000002   0.000002
     4  H   -0.011387  -0.000661   0.000773   0.000599   0.000000   0.000000
     5  H   -0.010199  -0.000515   0.001182  -0.000321  -0.000001   0.000000
     6  H    0.010121   0.001485  -0.000033  -0.005195   0.000004  -0.000001
     7  C   -0.078677   0.000870  -0.002638   0.101597   0.000110   0.000004
     8  H    0.040279   0.006104  -0.006346   0.010564  -0.000047  -0.000001
     9  H   -0.024110  -0.001293   0.001140   0.003877  -0.000017   0.000001
    10  H    0.002464   0.000292  -0.000830  -0.003519   0.000017  -0.000001
    11  C    1.174366   0.006380   0.006998  -1.153595  -0.000381  -0.000173
    12  O   -0.022267   0.002331  -0.009212   0.195552   0.000102  -0.000081
    13  N    7.327897   0.339254   0.344944  -0.568909   0.001111  -0.000515
    14  H    0.339254   0.375759  -0.032839   0.017489   0.000150  -0.000055
    15  H    0.344944  -0.032839   0.385734  -0.020331   0.000064  -0.000012
    16  Cu  -0.568909   0.017489  -0.020331  30.523785  -0.010967   0.005247
    17  H    0.001111   0.000150   0.000064  -0.010967   0.519986  -0.011891
    18  H   -0.000515  -0.000055  -0.000012   0.005247  -0.011891   0.544314
    19  H    0.000810   0.000195  -0.000149   0.017805   0.012344  -0.046748
    20  C    0.004721   0.000697   0.000989   0.104078  -0.079885   0.384556
    21  C   -0.000455  -0.001475   0.005630  -0.339999   0.733920  -0.029081
    22  H    0.000885   0.000653  -0.000477   0.018104   0.017043  -0.003695
    23  C   -0.005221  -0.000691  -0.001521  -0.025906  -0.101014   0.014654
    24  H   -0.002161  -0.000220  -0.000570   0.018830  -0.023204  -0.001250
    25  O   -0.002163  -0.000522   0.001167  -0.025084  -0.005534   0.000319
    26  C   -0.250335   0.016585  -0.039304   1.266812  -0.449231   0.047392
    27  H    0.000091   0.000019   0.000049  -0.002648  -0.014066  -0.014876
    28  N    0.078155  -0.010593   0.013858  -0.439648   0.064990  -0.024600
    29  C    0.265146  -0.030634   0.025237  -1.400829   0.124441  -0.024643
    30  O   -0.058811  -0.004627  -0.006274   0.201351  -0.006342   0.001137
    31  H    0.004523  -0.000647   0.000089  -0.028347   0.003384  -0.000639
    32  H    0.000138  -0.000002   0.000066  -0.003446  -0.000159  -0.000599
    33  Cl   0.021500   0.060174  -0.002555  -0.204322  -0.001479   0.001054
    34  H   -0.046522  -0.010587   0.000511   0.042846  -0.000010   0.000004
    35  H   -0.010852  -0.008470   0.008595   0.004873  -0.000050  -0.000029
    36  O   -0.013220   0.000265  -0.002912  -0.015911   0.000025  -0.000002
    37  H    0.010573  -0.000209   0.000465  -0.007298  -0.000024  -0.000007
    38  H    0.001713   0.001181  -0.001276   0.023449  -0.013312  -0.001137
    39  H   -0.011180  -0.002408   0.000335   0.012386   0.004336   0.001295
    40  H    0.001936  -0.003580   0.004022  -0.060544  -0.004867   0.003803
              19         20         21         22         23         24
     1  C    0.000187  -0.004429  -0.000006   0.005869   0.024720  -0.004230
     2  C   -0.000046   0.000349   0.003134  -0.000522  -0.000734  -0.000192
     3  C   -0.000013   0.000058  -0.000340  -0.000070  -0.000033   0.000117
     4  H   -0.000005  -0.000006   0.000085   0.000008   0.000058  -0.000014
     5  H   -0.000001   0.000001  -0.000010  -0.000005  -0.000001   0.000003
     6  H    0.000003   0.000004   0.000065   0.000005  -0.000028  -0.000015
     7  C    0.000006  -0.000222   0.001199   0.000764   0.000543  -0.000511
     8  H    0.000014   0.000003  -0.001339   0.000002  -0.000225   0.000186
     9  H    0.000001  -0.000004  -0.000108  -0.000103  -0.000078   0.000089
    10  H    0.000002   0.000007   0.000158   0.000034  -0.000030  -0.000018
    11  C   -0.000823   0.006451  -0.018266  -0.011100  -0.026991   0.005580
    12  O    0.000251   0.000723  -0.004913   0.001301   0.007783   0.000013
    13  N    0.000810   0.004721  -0.000455   0.000885  -0.005221  -0.002161
    14  H    0.000195   0.000697  -0.001475   0.000653  -0.000691  -0.000220
    15  H   -0.000149   0.000989   0.005630  -0.000477  -0.001521  -0.000570
    16  Cu   0.017805   0.104078  -0.339999   0.018104  -0.025906   0.018830
    17  H    0.012344  -0.079885   0.733920   0.017043  -0.101014  -0.023204
    18  H   -0.046748   0.384556  -0.029081  -0.003695   0.014654  -0.001250
    19  H    0.550635   0.389140   0.073505   0.008642  -0.038191  -0.002324
    20  C    0.389140   6.328219  -0.867789  -0.036316  -0.401837   0.044072
    21  C    0.073505  -0.867789   9.153781   0.190031  -0.160572  -0.151520
    22  H    0.008642  -0.036316   0.190031   0.571307   0.317438  -0.064086
    23  C   -0.038191  -0.401837  -0.160572   0.317438   6.139936   0.360618
    24  H   -0.002324   0.044072  -0.151520  -0.064086   0.360618   0.591250
    25  O   -0.000942   0.031434   0.031639  -0.001755  -0.053792   0.005215
    26  C   -0.082762   0.806778  -4.823232  -0.201617  -0.074984   0.296318
    27  H   -0.040388   0.421040  -0.088877   0.004473  -0.006533   0.001944
    28  N    0.014604  -0.051014   0.740547   0.015456  -0.084961  -0.053023
    29  C   -0.000362  -0.418649   1.358171   0.048389   0.315352  -0.180530
    30  O   -0.001936   0.007894  -0.000513  -0.001705  -0.020947   0.003945
    31  H    0.000088  -0.012187   0.010973   0.001777   0.020954  -0.007944
    32  H    0.004708  -0.001892  -0.044402  -0.027112   0.436720  -0.019614
    33  Cl  -0.003895   0.001940  -0.017800  -0.004952  -0.007290   0.002109
    34  H   -0.000014  -0.000098   0.000120  -0.000086   0.000042   0.000067
    35  H    0.000257   0.000220  -0.003044  -0.000332  -0.001266   0.000190
    36  O   -0.000014   0.000019   0.001148   0.000194   0.000168  -0.000155
    37  H   -0.000014   0.000094  -0.000700  -0.000446  -0.000247   0.000213
    38  H   -0.001269  -0.014455  -0.144211  -0.000723   0.013704   0.003356
    39  H   -0.005416  -0.037490   0.098245   0.002425   0.035108  -0.004334
    40  H   -0.014198   0.038607   0.040546  -0.012612  -0.034506   0.008280
              25         26         27         28         29         30
     1  C   -0.010079  -0.022441  -0.000205  -0.183540   0.034305   0.049960
     2  C    0.002228  -0.013314   0.000005   0.008739  -0.013062  -0.008691
     3  C    0.000066   0.002822  -0.000001  -0.001538  -0.006204  -0.001820
     4  H    0.000001  -0.000027   0.000000  -0.000420  -0.000321  -0.000042
     5  H    0.000002   0.000019   0.000000  -0.000003  -0.000170   0.000007
     6  H    0.000009  -0.000177   0.000000   0.000170   0.000034   0.000032
     7  C   -0.000516   0.004992   0.000000  -0.003236   0.002644   0.005253
     8  H   -0.000228   0.005548  -0.000003  -0.000547  -0.010164   0.000303
     9  H   -0.000043  -0.001043  -0.000001  -0.000075   0.001190   0.000622
    10  H    0.000037  -0.000429   0.000000  -0.000085   0.001037   0.000351
    11  C    0.006803  -0.037628   0.000065   0.143008   0.017063  -0.028911
    12  O    0.000126  -0.016456   0.000029  -0.027073   0.026936  -0.013690
    13  N   -0.002163  -0.250335   0.000091   0.078155   0.265146  -0.058811
    14  H   -0.000522   0.016585   0.000019  -0.010593  -0.030634  -0.004627
    15  H    0.001167  -0.039304   0.000049   0.013858   0.025237  -0.006274
    16  Cu  -0.025084   1.266812  -0.002648  -0.439648  -1.400829   0.201351
    17  H   -0.005534  -0.449231  -0.014066   0.064990   0.124441  -0.006342
    18  H    0.000319   0.047392  -0.014876  -0.024600  -0.024643   0.001137
    19  H   -0.000942  -0.082762  -0.040388   0.014604  -0.000362  -0.001936
    20  C    0.031434   0.806778   0.421040  -0.051014  -0.418649   0.007894
    21  C    0.031639  -4.823232  -0.088877   0.740547   1.358171  -0.000513
    22  H   -0.001755  -0.201617   0.004473   0.015456   0.048389  -0.001705
    23  C   -0.053792  -0.074984  -0.006533  -0.084961   0.315352  -0.020947
    24  H    0.005215   0.296318   0.001944  -0.053023  -0.180530   0.003945
    25  O    7.712932   0.090007   0.000580  -0.007163   0.228126  -0.095006
    26  C    0.090007  20.214790   0.047643  -2.326032  -7.912888   0.256118
    27  H    0.000580   0.047643   0.530369  -0.002235  -0.005582   0.000426
    28  N   -0.007163  -2.326032  -0.002235   7.198354   1.159257  -0.079000
    29  C    0.228126  -7.912888  -0.005582   1.159257  11.629358   0.110698
    30  O   -0.095006   0.256118   0.000426  -0.079000   0.110698   7.963275
    31  H    0.253046  -0.194293  -0.000152   0.011362   0.186206  -0.019741
    32  H    0.001740  -0.074841  -0.004947   0.023491   0.018524  -0.001210
    33  Cl   0.000260   0.181366  -0.000135  -0.065539  -0.230025  -0.004414
    34  H    0.000095   0.001192  -0.000002   0.001562  -0.000764   0.000695
    35  H   -0.000317  -0.006247   0.000004   0.010270   0.019356   0.000614
    36  O   -0.000002  -0.006327   0.000001  -0.000453   0.005828   0.000387
    37  H   -0.000010  -0.000883  -0.000006   0.001870   0.001264   0.000506
    38  H   -0.006374   0.580299   0.001681  -0.091449  -0.052273  -0.004158
    39  H    0.002176  -0.226107  -0.003463   0.388344   0.030519   0.001031
    40  H    0.003701  -0.025273   0.002224   0.392605  -0.030163   0.004888
              31         32         33         34         35         36
     1  C    0.002395  -0.000356  -0.375392  -0.136705   0.294756   0.061185
     2  C   -0.001345   0.000201   0.002199   0.576824   0.004014  -0.034776
     3  C   -0.000240   0.000003   0.013502  -0.067283  -0.099776   0.046821
     4  H   -0.000011   0.000003  -0.002588  -0.011874  -0.022735   0.002850
     5  H   -0.000007   0.000000   0.000036  -0.012452   0.002086   0.001939
     6  H   -0.000005   0.000003   0.001283   0.009849   0.003416  -0.012227
     7  C    0.000476  -0.000023  -0.011925  -0.067734  -0.002181  -0.025707
     8  H   -0.001196   0.000001   0.002502  -0.008753   0.003237   0.001721
     9  H    0.000133  -0.000023  -0.000012   0.008456   0.002238   0.006173
    10  H   -0.000006   0.000003  -0.000521  -0.002862  -0.005983  -0.000220
    11  C    0.000225  -0.000046   0.410985  -0.037866   0.025595   0.239512
    12  O    0.000915   0.000213  -0.043656  -0.000862  -0.008074  -0.101921
    13  N    0.004523   0.000138   0.021500  -0.046522  -0.010852  -0.013220
    14  H   -0.000647  -0.000002   0.060174  -0.010587  -0.008470   0.000265
    15  H    0.000089   0.000066  -0.002555   0.000511   0.008595  -0.002912
    16  Cu  -0.028347  -0.003446  -0.204322   0.042846   0.004873  -0.015911
    17  H    0.003384  -0.000159  -0.001479  -0.000010  -0.000050   0.000025
    18  H   -0.000639  -0.000599   0.001054   0.000004  -0.000029  -0.000002
    19  H    0.000088   0.004708  -0.003895  -0.000014   0.000257  -0.000014
    20  C   -0.012187  -0.001892   0.001940  -0.000098   0.000220   0.000019
    21  C    0.010973  -0.044402  -0.017800   0.000120  -0.003044   0.001148
    22  H    0.001777  -0.027112  -0.004952  -0.000086  -0.000332   0.000194
    23  C    0.020954   0.436720  -0.007290   0.000042  -0.001266   0.000168
    24  H   -0.007944  -0.019614   0.002109   0.000067   0.000190  -0.000155
    25  O    0.253046   0.001740   0.000260   0.000095  -0.000317  -0.000002
    26  C   -0.194293  -0.074841   0.181366   0.001192  -0.006247  -0.006327
    27  H   -0.000152  -0.004947  -0.000135  -0.000002   0.000004   0.000001
    28  N    0.011362   0.023491  -0.065539   0.001562   0.010270  -0.000453
    29  C    0.186206   0.018524  -0.230025  -0.000764   0.019356   0.005828
    30  O   -0.019741  -0.001210  -0.004414   0.000695   0.000614   0.000387
    31  H    0.392120  -0.000029  -0.001596   0.000123   0.000330   0.000006
    32  H   -0.000029   0.503758  -0.000231  -0.000003  -0.000077   0.000052
    33  Cl  -0.001596  -0.000231  17.848196  -0.004727   0.034785  -0.003848
    34  H    0.000123  -0.000003  -0.004727   0.543353   0.007101   0.000940
    35  H    0.000330  -0.000077   0.034785   0.007101   0.510825  -0.022580
    36  O    0.000006   0.000052  -0.003848   0.000940  -0.022580   7.811574
    37  H    0.000035  -0.000018   0.002134  -0.001255   0.005587   0.231674
    38  H    0.001752  -0.004458  -0.002989  -0.000072   0.001284  -0.000153
    39  H   -0.000010   0.002217   0.034526   0.000321  -0.007055   0.000473
    40  H   -0.001051   0.001069   0.038469   0.000595   0.002911  -0.000520
              37         38         39         40
     1  C   -0.141260   0.001431   0.021934  -0.046679
     2  C    0.012736  -0.001672   0.000416   0.003633
     3  C   -0.008067  -0.000028   0.000218   0.000253
     4  H   -0.000054  -0.000045   0.000263  -0.000121
     5  H   -0.000614  -0.000003   0.000002   0.000034
     6  H   -0.001140   0.000008  -0.000069  -0.000009
     7  C    0.003401  -0.000127   0.000757  -0.003692
     8  H    0.001614   0.000384  -0.000360  -0.000123
     9  H   -0.005250  -0.000001   0.000012   0.000333
    10  H    0.000209  -0.000031   0.000054  -0.000177
    11  C    0.129833   0.001840  -0.018785   0.059325
    12  O   -0.007366  -0.000008   0.001708  -0.013924
    13  N    0.010573   0.001713  -0.011180   0.001936
    14  H   -0.000209   0.001181  -0.002408  -0.003580
    15  H    0.000465  -0.001276   0.000335   0.004022
    16  Cu  -0.007298   0.023449   0.012386  -0.060544
    17  H   -0.000024  -0.013312   0.004336  -0.004867
    18  H   -0.000007  -0.001137   0.001295   0.003803
    19  H   -0.000014  -0.001269  -0.005416  -0.014198
    20  C    0.000094  -0.014455  -0.037490   0.038607
    21  C   -0.000700  -0.144211   0.098245   0.040546
    22  H   -0.000446  -0.000723   0.002425  -0.012612
    23  C   -0.000247   0.013704   0.035108  -0.034506
    24  H    0.000213   0.003356  -0.004334   0.008280
    25  O   -0.000010  -0.006374   0.002176   0.003701
    26  C   -0.000883   0.580299  -0.226107  -0.025273
    27  H   -0.000006   0.001681  -0.003463   0.002224
    28  N    0.001870  -0.091449   0.388344   0.392605
    29  C    0.001264  -0.052273   0.030519  -0.030163
    30  O    0.000506  -0.004158   0.001031   0.004888
    31  H    0.000035   0.001752  -0.000010  -0.001051
    32  H   -0.000018  -0.004458   0.002217   0.001069
    33  Cl   0.002134  -0.002989   0.034526   0.038469
    34  H   -0.001255  -0.000072   0.000321   0.000595
    35  H    0.005587   0.001284  -0.007055   0.002911
    36  O    0.231674  -0.000153   0.000473  -0.000520
    37  H    0.401909   0.000065  -0.000086   0.000797
    38  H    0.000065   0.397250  -0.015009  -0.007467
    39  H   -0.000086  -0.015009   0.396179  -0.035765
    40  H    0.000797  -0.007467  -0.035765   0.412328
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.197627   0.053300   0.018265  -0.002028   0.001885  -0.000879
     2  C    0.053300  -0.017096  -0.004516  -0.000394  -0.000321   0.000564
     3  C    0.018265  -0.004516  -0.005134   0.000845  -0.000689   0.000025
     4  H   -0.002028  -0.000394   0.000845   0.000183  -0.000133  -0.000005
     5  H    0.001885  -0.000321  -0.000689  -0.000133   0.000229   0.000051
     6  H   -0.000879   0.000564   0.000025  -0.000005   0.000051  -0.000063
     7  C   -0.015252   0.005858   0.002123  -0.000422   0.000358  -0.000020
     8  H    0.000608  -0.001229   0.000176   0.000131  -0.000112   0.000008
     9  H    0.000913  -0.000689   0.000113   0.000027  -0.000039   0.000027
    10  H   -0.000951   0.000612  -0.000048  -0.000007  -0.000005  -0.000012
    11  C    0.169799  -0.034292  -0.014937   0.001919  -0.001041   0.000171
    12  O   -0.010644   0.001919   0.000172  -0.000019   0.000027  -0.000016
    13  N    0.044280  -0.004648  -0.002059   0.000372  -0.000234  -0.000015
    14  H    0.005689  -0.001025  -0.000721   0.000099  -0.000039   0.000004
    15  H   -0.003822  -0.000158   0.000519   0.000017  -0.000027   0.000016
    16  Cu  -0.047008   0.003684   0.004687  -0.000348   0.000045   0.000073
    17  H   -0.000029  -0.000001   0.000000   0.000000   0.000000   0.000000
    18  H    0.000019  -0.000001   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000137   0.000011   0.000001   0.000000   0.000000   0.000000
    20  C   -0.000050   0.000016  -0.000003  -0.000001   0.000000   0.000000
    21  C   -0.000193  -0.000115   0.000016   0.000005  -0.000001   0.000002
    22  H   -0.000120   0.000011   0.000001   0.000000   0.000000   0.000000
    23  C   -0.000192   0.000040   0.000010  -0.000002   0.000000   0.000000
    24  H   -0.000422   0.000040   0.000005   0.000001   0.000000   0.000000
    25  O   -0.000988   0.000069   0.000007   0.000001   0.000000   0.000000
    26  C   -0.021427   0.002634   0.000295  -0.000010   0.000014  -0.000004
    27  H   -0.000032   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.017783  -0.001300  -0.000108  -0.000002  -0.000005   0.000004
    29  C    0.025811  -0.001819  -0.000462  -0.000050   0.000008  -0.000011
    30  O   -0.014092   0.001309   0.000254   0.000013   0.000001   0.000002
    31  H    0.000208  -0.000005  -0.000003   0.000000   0.000000   0.000000
    32  H   -0.000019  -0.000003   0.000001   0.000000   0.000000   0.000000
    33  Cl  -0.024922  -0.000843   0.000893   0.000434  -0.000047   0.000012
    34  H   -0.000555   0.000509   0.000756  -0.000128   0.000090  -0.000012
    35  H   -0.000443   0.001343   0.000462  -0.000586   0.000208   0.000018
    36  O   -0.006994   0.000464   0.000334  -0.000001   0.000007   0.000026
    37  H    0.004746  -0.000992  -0.000322   0.000069  -0.000047   0.000018
    38  H   -0.000576   0.000094   0.000008   0.000000   0.000000   0.000000
    39  H    0.002374  -0.000193  -0.000046  -0.000006  -0.000001   0.000001
    40  H   -0.000252  -0.000149   0.000011   0.000011  -0.000003   0.000003
               7          8          9         10         11         12
     1  C   -0.015252   0.000608   0.000913  -0.000951   0.169799  -0.010644
     2  C    0.005858  -0.001229  -0.000689   0.000612  -0.034292   0.001919
     3  C    0.002123   0.000176   0.000113  -0.000048  -0.014937   0.000172
     4  H   -0.000422   0.000131   0.000027  -0.000007   0.001919  -0.000019
     5  H    0.000358  -0.000112  -0.000039  -0.000005  -0.001041   0.000027
     6  H   -0.000020   0.000008   0.000027  -0.000012   0.000171  -0.000016
     7  C   -0.001664  -0.000364   0.000190  -0.000369   0.012563  -0.000579
     8  H   -0.000364   0.000378   0.000008   0.000114  -0.000527   0.000039
     9  H    0.000190   0.000008  -0.000139   0.000082  -0.000480   0.000074
    10  H   -0.000369   0.000114   0.000082  -0.000062   0.000340  -0.000025
    11  C    0.012563  -0.000527  -0.000480   0.000340  -0.167255   0.011523
    12  O   -0.000579   0.000039   0.000074  -0.000025   0.011523  -0.000078
    13  N    0.002027  -0.000066   0.000268  -0.000047  -0.051678  -0.001803
    14  H    0.000506   0.000025   0.000002  -0.000013  -0.005707   0.000112
    15  H   -0.000262   0.000258  -0.000088   0.000111   0.002039   0.000433
    16  Cu  -0.004465   0.000889  -0.000108   0.000202   0.051248  -0.001142
    17  H    0.000000  -0.000001   0.000000   0.000000   0.000014   0.000008
    18  H    0.000000   0.000000   0.000000   0.000000  -0.000015  -0.000004
    19  H   -0.000002   0.000001   0.000000   0.000000   0.000176  -0.000014
    20  C    0.000004   0.000001   0.000001  -0.000001   0.000024  -0.000134
    21  C   -0.000005   0.000012  -0.000010   0.000006  -0.000114   0.000626
    22  H   -0.000010   0.000000   0.000002   0.000000   0.000169   0.000012
    23  C   -0.000031  -0.000009   0.000003  -0.000001   0.000803  -0.000098
    24  H   -0.000020   0.000023  -0.000001   0.000000   0.000387  -0.000041
    25  O   -0.000053   0.000058  -0.000002   0.000002   0.000770  -0.000002
    26  C   -0.000876   0.000548   0.000060  -0.000041   0.023710  -0.002154
    27  H    0.000000   0.000001   0.000000   0.000000   0.000034   0.000002
    28  N    0.000340  -0.000203  -0.000023   0.000009  -0.017844   0.000457
    29  C    0.001280  -0.000991  -0.000008  -0.000013  -0.024359   0.000888
    30  O   -0.000616   0.000299  -0.000022   0.000023   0.011845   0.000932
    31  H    0.000009  -0.000028   0.000001   0.000002  -0.000177   0.000013
    32  H    0.000000  -0.000001  -0.000001   0.000000   0.000026   0.000007
    33  Cl  -0.000613   0.000429  -0.000018   0.000028   0.021339   0.002131
    34  H   -0.000225  -0.000135  -0.000048   0.000013   0.001779   0.000013
    35  H    0.000525  -0.000405  -0.000127   0.000043   0.001097  -0.000009
    36  O   -0.000552   0.000057   0.000028   0.000015   0.007548  -0.000635
    37  H    0.000288  -0.000003  -0.000034   0.000019  -0.004604   0.000360
    38  H   -0.000019   0.000016   0.000001   0.000000   0.000555  -0.000015
    39  H    0.000044  -0.000024   0.000001  -0.000001  -0.002370   0.000026
    40  H    0.000038   0.000028  -0.000016   0.000006  -0.000159   0.000347
              13         14         15         16         17         18
     1  C    0.044280   0.005689  -0.003822  -0.047008  -0.000029   0.000019
     2  C   -0.004648  -0.001025  -0.000158   0.003684  -0.000001  -0.000001
     3  C   -0.002059  -0.000721   0.000519   0.004687   0.000000   0.000000
     4  H    0.000372   0.000099   0.000017  -0.000348   0.000000   0.000000
     5  H   -0.000234  -0.000039  -0.000027   0.000045   0.000000   0.000000
     6  H   -0.000015   0.000004   0.000016   0.000073   0.000000   0.000000
     7  C    0.002027   0.000506  -0.000262  -0.004465   0.000000   0.000000
     8  H   -0.000066   0.000025   0.000258   0.000889  -0.000001   0.000000
     9  H    0.000268   0.000002  -0.000088  -0.000108   0.000000   0.000000
    10  H   -0.000047  -0.000013   0.000111   0.000202   0.000000   0.000000
    11  C   -0.051678  -0.005707   0.002039   0.051248   0.000014  -0.000015
    12  O   -0.001803   0.000112   0.000433  -0.001142   0.000008  -0.000004
    13  N    0.087329  -0.004832   0.002592   0.015799  -0.000009   0.000015
    14  H   -0.004832  -0.003756   0.000432   0.003484  -0.000001  -0.000002
    15  H    0.002592   0.000432  -0.002089  -0.001639   0.000009  -0.000001
    16  Cu   0.015799   0.003484  -0.001639   0.803936  -0.000032  -0.000115
    17  H   -0.000009  -0.000001   0.000009  -0.000032   0.001340  -0.000166
    18  H    0.000015  -0.000002  -0.000001  -0.000115  -0.000166   0.000094
    19  H    0.000023   0.000004   0.000002  -0.000528   0.000043   0.000023
    20  C   -0.000086  -0.000025  -0.000022  -0.005142  -0.001302   0.000439
    21  C    0.000139   0.000120   0.000000   0.014344   0.002102  -0.000845
    22  H   -0.000048   0.000000   0.000019  -0.000154   0.000083  -0.000032
    23  C    0.000498   0.000013  -0.000023   0.000658  -0.000750   0.000392
    24  H   -0.000034   0.000011  -0.000006   0.000177   0.000108  -0.000038
    25  O    0.000002   0.000059   0.000016   0.001640   0.000074  -0.000036
    26  C    0.006263   0.001074  -0.000814  -0.026523  -0.001795   0.000063
    27  H   -0.000008   0.000002   0.000000   0.000008   0.000199  -0.000142
    28  N    0.000583  -0.000760  -0.000072   0.000507   0.000263  -0.000114
    29  C   -0.002642  -0.001390   0.000765   0.016370   0.000348   0.000464
    30  O   -0.001413   0.000696   0.000315  -0.019986   0.000123  -0.000071
    31  H   -0.000113  -0.000011   0.000062  -0.000118   0.000072   0.000000
    32  H    0.000032   0.000001  -0.000002   0.000149  -0.000076   0.000024
    33  Cl  -0.015910   0.002096   0.000212  -0.050369  -0.000019  -0.000120
    34  H    0.000174   0.000253  -0.000323  -0.001761   0.000000   0.000000
    35  H    0.004796   0.000204  -0.000626  -0.000685  -0.000001   0.000005
    36  O    0.000615   0.000064   0.000062  -0.001328   0.000000   0.000000
    37  H   -0.000534  -0.000039   0.000026   0.000747   0.000001  -0.000001
    38  H   -0.000011   0.000042  -0.000001  -0.000745   0.000004   0.000001
    39  H   -0.000405  -0.000165   0.000002   0.002855  -0.000038   0.000054
    40  H   -0.000116   0.000067  -0.000097  -0.000475   0.000055  -0.000104
              19         20         21         22         23         24
     1  C   -0.000137  -0.000050  -0.000193  -0.000120  -0.000192  -0.000422
     2  C    0.000011   0.000016  -0.000115   0.000011   0.000040   0.000040
     3  C    0.000001  -0.000003   0.000016   0.000001   0.000010   0.000005
     4  H    0.000000  -0.000001   0.000005   0.000000  -0.000002   0.000001
     5  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
     7  C   -0.000002   0.000004  -0.000005  -0.000010  -0.000031  -0.000020
     8  H    0.000001   0.000001   0.000012   0.000000  -0.000009   0.000023
     9  H    0.000000   0.000001  -0.000010   0.000002   0.000003  -0.000001
    10  H    0.000000  -0.000001   0.000006   0.000000  -0.000001   0.000000
    11  C    0.000176   0.000024  -0.000114   0.000169   0.000803   0.000387
    12  O   -0.000014  -0.000134   0.000626   0.000012  -0.000098  -0.000041
    13  N    0.000023  -0.000086   0.000139  -0.000048   0.000498  -0.000034
    14  H    0.000004  -0.000025   0.000120   0.000000   0.000013   0.000011
    15  H    0.000002  -0.000022   0.000000   0.000019  -0.000023  -0.000006
    16  Cu  -0.000528  -0.005142   0.014344  -0.000154   0.000658   0.000177
    17  H    0.000043  -0.001302   0.002102   0.000083  -0.000750   0.000108
    18  H    0.000023   0.000439  -0.000845  -0.000032   0.000392  -0.000038
    19  H   -0.000289  -0.000530   0.001216   0.000011  -0.000262  -0.000029
    20  C   -0.000530  -0.005269   0.008130  -0.000121   0.005242  -0.000702
    21  C    0.001216   0.008130  -0.015055   0.000943  -0.009515   0.002049
    22  H    0.000011  -0.000121   0.000943   0.000019  -0.000884   0.000110
    23  C   -0.000262   0.005242  -0.009515  -0.000884  -0.000726  -0.000300
    24  H   -0.000029  -0.000702   0.002049   0.000110  -0.000300   0.000221
    25  O   -0.000004  -0.000295   0.001195   0.000048  -0.000588   0.000202
    26  C   -0.001905  -0.015010   0.037304  -0.000568   0.006398  -0.001966
    27  H   -0.000038  -0.001111   0.002220   0.000080  -0.000756   0.000091
    28  N    0.000907   0.002817  -0.011241  -0.000026   0.000224   0.000349
    29  C    0.001156   0.013803  -0.032491  -0.000157   0.000914  -0.000724
    30  O   -0.000022  -0.000729   0.002757   0.000162  -0.000838   0.000168
    31  H    0.000009   0.000169  -0.000309   0.000001  -0.000142   0.000011
    32  H    0.000001   0.000363  -0.001434   0.000040   0.000298  -0.000026
    33  Cl   0.000034  -0.000056   0.002893   0.000112  -0.001011   0.000247
    34  H    0.000000   0.000004  -0.000017   0.000000  -0.000003  -0.000002
    35  H   -0.000004   0.000039  -0.000255   0.000003   0.000027  -0.000027
    36  O   -0.000001  -0.000005   0.000050   0.000003  -0.000030   0.000001
    37  H    0.000005  -0.000006   0.000005   0.000014   0.000003   0.000019
    38  H   -0.000106  -0.000492   0.001023   0.000006  -0.000205   0.000016
    39  H    0.000244   0.000625  -0.002114  -0.000075   0.000701  -0.000056
    40  H    0.000088  -0.000896   0.001858   0.000346  -0.000101   0.000142
              25         26         27         28         29         30
     1  C   -0.000988  -0.021427  -0.000032   0.017783   0.025811  -0.014092
     2  C    0.000069   0.002634   0.000001  -0.001300  -0.001819   0.001309
     3  C    0.000007   0.000295   0.000000  -0.000108  -0.000462   0.000254
     4  H    0.000001  -0.000010   0.000000  -0.000002  -0.000050   0.000013
     5  H    0.000000   0.000014   0.000000  -0.000005   0.000008   0.000001
     6  H    0.000000  -0.000004   0.000000   0.000004  -0.000011   0.000002
     7  C   -0.000053  -0.000876   0.000000   0.000340   0.001280  -0.000616
     8  H    0.000058   0.000548   0.000001  -0.000203  -0.000991   0.000299
     9  H   -0.000002   0.000060   0.000000  -0.000023  -0.000008  -0.000022
    10  H    0.000002  -0.000041   0.000000   0.000009  -0.000013   0.000023
    11  C    0.000770   0.023710   0.000034  -0.017844  -0.024359   0.011845
    12  O   -0.000002  -0.002154   0.000002   0.000457   0.000888   0.000932
    13  N    0.000002   0.006263  -0.000008   0.000583  -0.002642  -0.001413
    14  H    0.000059   0.001074   0.000002  -0.000760  -0.001390   0.000696
    15  H    0.000016  -0.000814   0.000000  -0.000072   0.000765   0.000315
    16  Cu   0.001640  -0.026523   0.000008   0.000507   0.016370  -0.019986
    17  H    0.000074  -0.001795   0.000199   0.000263   0.000348   0.000123
    18  H   -0.000036   0.000063  -0.000142  -0.000114   0.000464  -0.000071
    19  H   -0.000004  -0.001905  -0.000038   0.000907   0.001156  -0.000022
    20  C   -0.000295  -0.015010  -0.001111   0.002817   0.013803  -0.000729
    21  C    0.001195   0.037304   0.002220  -0.011241  -0.032491   0.002757
    22  H    0.000048  -0.000568   0.000080  -0.000026  -0.000157   0.000162
    23  C   -0.000588   0.006398  -0.000756   0.000224   0.000914  -0.000838
    24  H    0.000202  -0.001966   0.000091   0.000349  -0.000724   0.000168
    25  O    0.003536  -0.003312   0.000047  -0.000661  -0.003267   0.000834
    26  C   -0.003312  -0.130778  -0.000903   0.032454   0.089978  -0.014534
    27  H    0.000047  -0.000903   0.000230   0.000319  -0.000178   0.000051
    28  N   -0.000661   0.032454   0.000319   0.097656  -0.013297  -0.008504
    29  C   -0.003267   0.089978  -0.000178  -0.013297  -0.045356   0.002229
    30  O    0.000834  -0.014534   0.000051  -0.008504   0.002229   0.061467
    31  H    0.000597   0.002484   0.000001  -0.000221  -0.002556   0.000534
    32  H   -0.000053   0.000953  -0.000067  -0.000153   0.000342  -0.000044
    33  Cl   0.000384   0.009256   0.000115  -0.025969  -0.019809   0.005154
    34  H   -0.000008  -0.000108   0.000000   0.000053   0.000232  -0.000175
    35  H   -0.000065  -0.000707  -0.000004   0.000929   0.001953  -0.000986
    36  O    0.000001  -0.000317   0.000000   0.000148   0.000137   0.000011
    37  H    0.000012   0.000352   0.000002  -0.000313  -0.000353   0.000143
    38  H   -0.000027  -0.001822  -0.000020   0.000790   0.000903  -0.000128
    39  H   -0.000119   0.004732  -0.000063  -0.002599  -0.000734  -0.000158
    40  H    0.000235   0.000201   0.000131  -0.002121  -0.002372   0.000521
              31         32         33         34         35         36
     1  C    0.000208  -0.000019  -0.024922  -0.000555  -0.000443  -0.006994
     2  C   -0.000005  -0.000003  -0.000843   0.000509   0.001343   0.000464
     3  C   -0.000003   0.000001   0.000893   0.000756   0.000462   0.000334
     4  H    0.000000   0.000000   0.000434  -0.000128  -0.000586  -0.000001
     5  H    0.000000   0.000000  -0.000047   0.000090   0.000208   0.000007
     6  H    0.000000   0.000000   0.000012  -0.000012   0.000018   0.000026
     7  C    0.000009   0.000000  -0.000613  -0.000225   0.000525  -0.000552
     8  H   -0.000028  -0.000001   0.000429  -0.000135  -0.000405   0.000057
     9  H    0.000001  -0.000001  -0.000018  -0.000048  -0.000127   0.000028
    10  H    0.000002   0.000000   0.000028   0.000013   0.000043   0.000015
    11  C   -0.000177   0.000026   0.021339   0.001779   0.001097   0.007548
    12  O    0.000013   0.000007   0.002131   0.000013  -0.000009  -0.000635
    13  N   -0.000113   0.000032  -0.015910   0.000174   0.004796   0.000615
    14  H   -0.000011   0.000001   0.002096   0.000253   0.000204   0.000064
    15  H    0.000062  -0.000002   0.000212  -0.000323  -0.000626   0.000062
    16  Cu  -0.000118   0.000149  -0.050369  -0.001761  -0.000685  -0.001328
    17  H    0.000072  -0.000076  -0.000019   0.000000  -0.000001   0.000000
    18  H    0.000000   0.000024  -0.000120   0.000000   0.000005   0.000000
    19  H    0.000009   0.000001   0.000034   0.000000  -0.000004  -0.000001
    20  C    0.000169   0.000363  -0.000056   0.000004   0.000039  -0.000005
    21  C   -0.000309  -0.001434   0.002893  -0.000017  -0.000255   0.000050
    22  H    0.000001   0.000040   0.000112   0.000000   0.000003   0.000003
    23  C   -0.000142   0.000298  -0.001011  -0.000003   0.000027  -0.000030
    24  H    0.000011  -0.000026   0.000247  -0.000002  -0.000027   0.000001
    25  O    0.000597  -0.000053   0.000384  -0.000008  -0.000065   0.000001
    26  C    0.002484   0.000953   0.009256  -0.000108  -0.000707  -0.000317
    27  H    0.000001  -0.000067   0.000115   0.000000  -0.000004   0.000000
    28  N   -0.000221  -0.000153  -0.025969   0.000053   0.000929   0.000148
    29  C   -0.002556   0.000342  -0.019809   0.000232   0.001953   0.000137
    30  O    0.000534  -0.000044   0.005154  -0.000175  -0.000986   0.000011
    31  H   -0.000451   0.000018  -0.000064   0.000000   0.000011   0.000003
    32  H    0.000018  -0.000293  -0.000037   0.000000  -0.000002  -0.000001
    33  Cl  -0.000064  -0.000037   0.177230  -0.000467  -0.007938   0.000232
    34  H    0.000000   0.000000  -0.000467  -0.000107  -0.000081  -0.000037
    35  H    0.000011  -0.000002  -0.007938  -0.000081   0.001562  -0.000402
    36  O    0.000003  -0.000001   0.000232  -0.000037  -0.000402  -0.000075
    37  H   -0.000001   0.000000   0.000305   0.000016  -0.000030   0.000491
    38  H    0.000008   0.000018   0.000532  -0.000005  -0.000024  -0.000002
    39  H   -0.000005   0.000028  -0.002638   0.000024   0.000282   0.000007
    40  H   -0.000011  -0.000081   0.002739  -0.000015  -0.000282   0.000064
              37         38         39         40
     1  C    0.004746  -0.000576   0.002374  -0.000252
     2  C   -0.000992   0.000094  -0.000193  -0.000149
     3  C   -0.000322   0.000008  -0.000046   0.000011
     4  H    0.000069   0.000000  -0.000006   0.000011
     5  H   -0.000047   0.000000  -0.000001  -0.000003
     6  H    0.000018   0.000000   0.000001   0.000003
     7  C    0.000288  -0.000019   0.000044   0.000038
     8  H   -0.000003   0.000016  -0.000024   0.000028
     9  H   -0.000034   0.000001   0.000001  -0.000016
    10  H    0.000019   0.000000  -0.000001   0.000006
    11  C   -0.004604   0.000555  -0.002370  -0.000159
    12  O    0.000360  -0.000015   0.000026   0.000347
    13  N   -0.000534  -0.000011  -0.000405  -0.000116
    14  H   -0.000039   0.000042  -0.000165   0.000067
    15  H    0.000026  -0.000001   0.000002  -0.000097
    16  Cu   0.000747  -0.000745   0.002855  -0.000475
    17  H    0.000001   0.000004  -0.000038   0.000055
    18  H   -0.000001   0.000001   0.000054  -0.000104
    19  H    0.000005  -0.000106   0.000244   0.000088
    20  C   -0.000006  -0.000492   0.000625  -0.000896
    21  C    0.000005   0.001023  -0.002114   0.001858
    22  H    0.000014   0.000006  -0.000075   0.000346
    23  C    0.000003  -0.000205   0.000701  -0.000101
    24  H    0.000019   0.000016  -0.000056   0.000142
    25  O    0.000012  -0.000027  -0.000119   0.000235
    26  C    0.000352  -0.001822   0.004732   0.000201
    27  H    0.000002  -0.000020  -0.000063   0.000131
    28  N   -0.000313   0.000790  -0.002599  -0.002121
    29  C   -0.000353   0.000903  -0.000734  -0.002372
    30  O    0.000143  -0.000128  -0.000158   0.000521
    31  H   -0.000001   0.000008  -0.000005  -0.000011
    32  H    0.000000   0.000018   0.000028  -0.000081
    33  Cl   0.000305   0.000532  -0.002638   0.002739
    34  H    0.000016  -0.000005   0.000024  -0.000015
    35  H   -0.000030  -0.000024   0.000282  -0.000282
    36  O    0.000491  -0.000002   0.000007   0.000064
    37  H   -0.000432   0.000009  -0.000042  -0.000010
    38  H    0.000009  -0.000442   0.000241   0.000084
    39  H   -0.000042   0.000241  -0.003137  -0.000206
    40  H   -0.000010   0.000084  -0.000206  -0.002564
 Mulliken charges and spin densities:
               1          2
     1  C   -0.996645  -0.003972
     2  C    0.432913   0.002688
     3  C   -0.751346   0.000930
     4  H    0.151561  -0.000014
     5  H    0.166586   0.000180
     6  H    0.170674  -0.000014
     7  C   -0.626740  -0.000266
     8  H    0.123058   0.000006
     9  H    0.172462  -0.000049
    10  H    0.190525   0.000030
    11  C    0.452892  -0.005685
    12  O   -0.288247   0.002709
    13  N    0.226564   0.079096
    14  H    0.302886  -0.003426
    15  H    0.322999  -0.002165
    16  Cu  -0.053264   0.758830
    17  H    0.241300   0.000627
    18  H    0.155939  -0.000213
    19  H    0.166315   0.000085
    20  C   -0.645821  -0.000309
    21  C    0.255755   0.005301
    22  H    0.162916   0.000001
    23  C   -0.640198  -0.000244
    24  H    0.173523  -0.000018
    25  O   -0.162177   0.000309
    26  C   -1.032808  -0.006800
    27  H    0.173477   0.000213
    28  N    0.185583   0.071053
    29  C    0.708181   0.004539
    30  O   -0.251657   0.027523
    31  H    0.378534  -0.000003
    32  H    0.190579   0.000009
    33  Cl  -0.667127   0.075956
    34  H    0.215838  -0.000297
    35  H    0.256521  -0.000184
    36  O   -0.172006  -0.000012
    37  H    0.369976  -0.000112
    38  H    0.333310  -0.000291
    39  H    0.332257  -0.002954
    40  H    0.274913  -0.003057
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.740124  -0.004157
     2  C    0.648751   0.002392
     3  C   -0.262525   0.001081
     7  C   -0.140695  -0.000279
    11  C    0.452892  -0.005685
    12  O   -0.288247   0.002709
    13  N    0.852448   0.073506
    16  Cu  -0.053264   0.758830
    20  C   -0.150090  -0.000224
    21  C    0.497055   0.005928
    23  C   -0.113181  -0.000252
    25  O    0.216358   0.000306
    26  C   -0.699498  -0.007092
    28  N    0.792752   0.065043
    29  C    0.708181   0.004539
    30  O   -0.251657   0.027523
    33  Cl  -0.667127   0.075956
    36  O    0.197970  -0.000124
 APT charges:
               1
     1  C    0.240216
     2  C    0.182536
     3  C    0.049248
     4  H   -0.025629
     5  H   -0.022265
     6  H    0.011313
     7  C    0.023547
     8  H   -0.028480
     9  H   -0.002510
    10  H   -0.007879
    11  C    1.569311
    12  O   -1.185619
    13  N   -0.694998
    14  H    0.253867
    15  H    0.246587
    16  Cu   1.821904
    17  H   -0.031684
    18  H   -0.021230
    19  H   -0.015319
    20  C    0.052367
    21  C    0.172187
    22  H   -0.020015
    23  C    0.023741
    24  H   -0.017486
    25  O   -0.979904
    26  C    0.228984
    27  H   -0.013592
    28  N   -0.693157
    29  C    1.634813
    30  O   -1.240791
    31  H    0.435287
    32  H   -0.003056
    33  Cl  -0.914695
    34  H   -0.057967
    35  H    0.030360
    36  O   -0.960863
    37  H    0.416852
    38  H    0.023992
    39  H    0.265236
    40  H    0.254791
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.270576
     2  C    0.124570
     3  C    0.012667
     7  C   -0.015322
    11  C    1.569311
    12  O   -1.185619
    13  N   -0.194544
    16  Cu   1.821904
    20  C    0.002226
    21  C    0.140503
    23  C   -0.016816
    25  O   -0.544617
    26  C    0.252976
    28  N   -0.173131
    29  C    1.634813
    30  O   -1.240791
    33  Cl  -0.914695
    36  O   -0.544011
 Electronic spatial extent (au):  <R**2>=           6924.4003
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.6390    Y=             -7.9184    Z=             -2.1351  Tot=              8.6153
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -70.9387   YY=           -131.0356   ZZ=           -102.4860
   XY=             -2.8717   XZ=             -0.5760   YZ=              3.6830
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.5481   YY=            -29.5489   ZZ=             -0.9992
   XY=             -2.8717   XZ=             -0.5760   YZ=              3.6830
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -39.7231  YYY=            -98.0441  ZZZ=              2.4330  XYY=            -23.4290
  XXY=             -1.0510  XXZ=            -14.1323  XZZ=             11.4505  YZZ=            -15.5194
  YYZ=            -15.7797  XYZ=             -9.5063
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5955.9612 YYYY=          -1740.8858 ZZZZ=           -688.3520 XXXY=            -17.9821
 XXXZ=            -76.1128 YYYX=             37.6823 YYYZ=             87.5329 ZZZX=            108.2490
 ZZZY=            -14.4205 XXYY=          -1299.2815 XXZZ=          -1135.8153 YYZZ=           -368.3466
 XXYZ=            -12.2351 YYXZ=             40.4879 ZZXY=              2.2095
 N-N= 2.155487579045D+03 E-N=-1.118528763297D+04  KE= 2.900712126760D+03
  Exact polarizability: 241.086   1.401 214.916  -2.407   1.945 193.883
 Approx polarizability: 202.477   3.031 188.567  -0.153   1.209 177.641
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00230      -2.58202      -0.92133      -0.86127
     2  C(13)              0.00222       2.49213       0.88925       0.83128
     3  C(13)              0.00047       0.52629       0.18779       0.17555
     4  H(1)               0.00000       0.00933       0.00333       0.00311
     5  H(1)               0.00004       0.18905       0.06746       0.06306
     6  H(1)               0.00000      -0.01046      -0.00373      -0.00349
     7  C(13)             -0.00008      -0.09536      -0.03403      -0.03181
     8  H(1)              -0.00001      -0.03906      -0.01394      -0.01303
     9  H(1)               0.00000      -0.00716      -0.00256      -0.00239
    10  H(1)               0.00000       0.01428       0.00510       0.00476
    11  C(13)              0.00016       0.18431       0.06577       0.06148
    12  O(17)              0.00091      -0.55243      -0.19712      -0.18427
    13  N(14)              0.07126      23.02429       8.21564       7.68008
    14  H(1)              -0.00145      -6.46500      -2.30687      -2.15649
    15  H(1)              -0.00097      -4.33971      -1.54851      -1.44757
    16  Cu(63)            -0.26219    -310.98487    -110.96713    -103.73339
    17  H(1)               0.00026       1.15171       0.41096       0.38417
    18  H(1)               0.00000      -0.02040      -0.00728      -0.00681
    19  H(1)               0.00000       0.01275       0.00455       0.00425
    20  C(13)              0.00041       0.46271       0.16511       0.15434
    21  C(13)              0.00117       1.30988       0.46740       0.43693
    22  H(1)              -0.00001      -0.03173      -0.01132      -0.01058
    23  C(13)             -0.00007      -0.07716      -0.02753      -0.02574
    24  H(1)               0.00001       0.02372       0.00847       0.00791
    25  O(17)             -0.00033       0.19860       0.07087       0.06625
    26  C(13)             -0.00226      -2.54286      -0.90736      -0.84821
    27  H(1)               0.00000      -0.01953      -0.00697      -0.00651
    28  N(14)              0.06983      22.56222       8.05076       7.52595
    29  C(13)             -0.00245      -2.75985      -0.98478      -0.92059
    30  O(17)              0.05581     -33.83185     -12.07204     -11.28509
    31  H(1)               0.00002       0.07912       0.02823       0.02639
    32  H(1)               0.00001       0.06172       0.02202       0.02059
    33  Cl(35)             0.05476      24.00953       8.56720       8.00872
    34  H(1)               0.00009       0.40653       0.14506       0.13560
    35  H(1)               0.00006       0.25429       0.09074       0.08482
    36  O(17)             -0.00031       0.18824       0.06717       0.06279
    37  H(1)               0.00001       0.05457       0.01947       0.01820
    38  H(1)              -0.00003      -0.15573      -0.05557      -0.05194
    39  H(1)              -0.00147      -6.57176      -2.34497      -2.19210
    40  H(1)              -0.00129      -5.78369      -2.06376      -1.92923
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009484     -0.005257     -0.004226
     2   Atom        0.004498     -0.001427     -0.003071
     3   Atom        0.002233     -0.001216     -0.001017
     4   Atom        0.001633     -0.000782     -0.000851
     5   Atom        0.001106     -0.000519     -0.000587
     6   Atom        0.001140     -0.000703     -0.000437
     7   Atom        0.001151      0.000265     -0.001416
     8   Atom        0.000533      0.001320     -0.001853
     9   Atom        0.000661      0.000354     -0.001015
    10   Atom        0.000707      0.000098     -0.000804
    11   Atom        0.003208     -0.004953      0.001745
    12   Atom       -0.003132     -0.008831      0.011963
    13   Atom        0.116173     -0.065491     -0.050682
    14   Atom        0.006198     -0.006274      0.000076
    15   Atom        0.002307      0.003423     -0.005730
    16   Atom        2.317968      0.694954     -3.012922
    17   Atom        0.001711     -0.000574     -0.001138
    18   Atom        0.002123     -0.001032     -0.001091
    19   Atom        0.002380     -0.001376     -0.001005
    20   Atom        0.002663     -0.001413     -0.001250
    21   Atom        0.004038     -0.001198     -0.002840
    22   Atom        0.000522     -0.001146      0.000624
    23   Atom        0.000968     -0.000506     -0.000462
    24   Atom        0.000235      0.000428     -0.000663
    25   Atom        0.011067     -0.000634     -0.010433
    26   Atom        0.007041     -0.000003     -0.007038
    27   Atom        0.001262     -0.000699     -0.000563
    28   Atom        0.134690     -0.080066     -0.054624
    29   Atom        0.008865      0.002521     -0.011386
    30   Atom       -0.059720      0.107219     -0.047499
    31   Atom       -0.000796      0.002507     -0.001710
    32   Atom        0.000574     -0.000324     -0.000250
    33   Atom       -0.236289      0.485072     -0.248783
    34   Atom        0.003070     -0.001804     -0.001265
    35   Atom        0.006854     -0.003570     -0.003284
    36   Atom        0.001432     -0.001959      0.000527
    37   Atom       -0.000134     -0.001003      0.001137
    38   Atom        0.005708     -0.003709     -0.002000
    39   Atom        0.010183      0.002500     -0.012683
    40   Atom        0.003652     -0.013360      0.009708
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002989      0.003531     -0.000850
     2   Atom       -0.003763      0.000561     -0.000466
     3   Atom       -0.000289      0.000995     -0.000001
     4   Atom        0.000103      0.000426      0.000051
     5   Atom       -0.000416      0.000092      0.000013
     6   Atom       -0.000487      0.000732     -0.000197
     7   Atom       -0.001928      0.000071     -0.000017
     8   Atom       -0.002614     -0.000479      0.000470
     9   Atom       -0.001610      0.000525     -0.000533
    10   Atom       -0.001119     -0.000134      0.000111
    11   Atom       -0.003409      0.005493     -0.003557
    12   Atom       -0.005757      0.016126     -0.009579
    13   Atom       -0.062511     -0.084603      0.026115
    14   Atom        0.003202     -0.014706     -0.007068
    15   Atom       -0.007638     -0.008696      0.011947
    16   Atom       -0.022886     -1.990607      1.091497
    17   Atom        0.001476     -0.000107      0.000144
    18   Atom       -0.000211      0.000022     -0.000011
    19   Atom       -0.000566     -0.001570      0.000338
    20   Atom        0.000239     -0.000668      0.000036
    21   Atom        0.003501     -0.002036     -0.001041
    22   Atom        0.001100     -0.002283     -0.001219
    23   Atom        0.001510     -0.001674     -0.001000
    24   Atom        0.001838     -0.001314     -0.001376
    25   Atom        0.009535      0.001053      0.003632
    26   Atom        0.006270      0.001077      0.002678
    27   Atom        0.000174     -0.000601     -0.000026
    28   Atom       -0.013725     -0.077235      0.004152
    29   Atom        0.005091     -0.000690      0.006220
    30   Atom        0.077249      0.031848      0.071120
    31   Atom        0.002034      0.000633      0.001773
    32   Atom        0.000821     -0.000871     -0.000524
    33   Atom        0.113903      0.007990      0.046149
    34   Atom       -0.001160     -0.001344      0.000240
    35   Atom        0.001825      0.002668      0.000926
    36   Atom       -0.001162      0.002196     -0.001134
    37   Atom       -0.000804      0.001867     -0.001120
    38   Atom        0.001336      0.003631      0.000801
    39   Atom       -0.013093     -0.003689     -0.000531
    40   Atom       -0.000647     -0.012516     -0.000616
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0059    -0.788    -0.281    -0.263  0.1455  0.9711  0.1893
     1 C(13)  Bbb    -0.0051    -0.680    -0.242    -0.227 -0.2617 -0.1467  0.9539
              Bcc     0.0109     1.467     0.524     0.489  0.9541 -0.1884  0.2327
 
              Baa    -0.0034    -0.453    -0.162    -0.151  0.3215  0.7574  0.5683
     2 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.134 -0.3048 -0.4854  0.8194
              Bcc     0.0064     0.856     0.305     0.285  0.8965 -0.4367  0.0748
 
              Baa    -0.0014    -0.181    -0.065    -0.060 -0.2631 -0.5622  0.7840
     3 C(13)  Bbb    -0.0012    -0.159    -0.057    -0.053 -0.0931  0.8237  0.5594
              Bcc     0.0025     0.340     0.121     0.113  0.9603 -0.0741  0.2690
 
              Baa    -0.0009    -0.496    -0.177    -0.166 -0.1509 -0.2279  0.9619
     4 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.139 -0.0799  0.9727  0.2179
              Bcc     0.0017     0.912     0.325     0.304  0.9853  0.0440  0.1650
 
              Baa    -0.0006    -0.342    -0.122    -0.114  0.2204  0.8033 -0.5533
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.0906  0.5479  0.8316
              Bcc     0.0012     0.646     0.230     0.215  0.9712 -0.2334  0.0480
 
              Baa    -0.0008    -0.441    -0.157    -0.147  0.1939  0.9728  0.1268
     6 H(1)   Bbb    -0.0007    -0.386    -0.138    -0.129 -0.3755 -0.0458  0.9257
              Bcc     0.0015     0.827     0.295     0.276  0.9063 -0.2271  0.3564
 
              Baa    -0.0014    -0.191    -0.068    -0.064 -0.1361 -0.1456  0.9799
     7 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057  0.6079  0.7688  0.1986
              Bcc     0.0027     0.361     0.129     0.120  0.7823 -0.6227  0.0161
 
              Baa    -0.0019    -1.040    -0.371    -0.347  0.2551  0.0653  0.9647
     8 H(1)   Bbb    -0.0017    -0.909    -0.324    -0.303  0.7172  0.6564 -0.2341
              Bcc     0.0037     1.948     0.695     0.650 -0.6485  0.7516  0.1206
 
              Baa    -0.0012    -0.641    -0.229    -0.214  0.1198  0.4305  0.8946
     9 H(1)   Bbb    -0.0011    -0.583    -0.208    -0.194  0.6836  0.6177 -0.3888
              Bcc     0.0023     1.224     0.437     0.408  0.7200 -0.6581  0.2203
 
              Baa    -0.0008    -0.436    -0.156    -0.146 -0.0147 -0.1385  0.9903
    10 H(1)   Bbb    -0.0008    -0.404    -0.144    -0.135  0.6100  0.7835  0.1186
              Bcc     0.0016     0.840     0.300     0.280  0.7923 -0.6058 -0.0730
 
              Baa    -0.0066    -0.892    -0.318    -0.298  0.1627  0.9422  0.2929
    11 C(13)  Bbb    -0.0030    -0.405    -0.145    -0.135 -0.6892 -0.1039  0.7170
              Bcc     0.0097     1.297     0.463     0.433  0.7060 -0.3185  0.6325
 
              Baa    -0.0135     0.974     0.348     0.325  0.7754 -0.2424 -0.5831
    12 O(17)  Bbb    -0.0124     0.894     0.319     0.298  0.3739  0.9204  0.1146
              Bcc     0.0258    -1.868    -0.667    -0.623  0.5089 -0.3069  0.8042
 
              Baa    -0.0861    -3.320    -1.185    -1.107  0.3923  0.0248  0.9195
    13 N(14)  Bbb    -0.0849    -3.274    -1.168    -1.092  0.2440  0.9610 -0.1300
              Bcc     0.1710     6.594     2.353     2.200  0.8869 -0.2754 -0.3710
 
              Baa    -0.0139    -7.394    -2.638    -2.466  0.4622  0.4923  0.7376
    14 H(1)   Bbb    -0.0062    -3.287    -1.173    -1.097 -0.5015  0.8311 -0.2405
              Bcc     0.0200    10.681     3.811     3.563  0.7314  0.2587 -0.6310
 
              Baa    -0.0146    -7.796    -2.782    -2.600  0.2268 -0.4693  0.8534
    15 H(1)   Bbb    -0.0046    -2.449    -0.874    -0.817  0.7981  0.5918  0.1133
              Bcc     0.0192    10.245     3.656     3.417 -0.5582  0.6554  0.5088
 
              Baa    -3.9052  -552.903  -197.290  -184.429  0.2965 -0.2191  0.9296
    16 Cu(63) Bbb     0.8648   122.435    43.688    40.840  0.2266  0.9617  0.1544
              Bcc     3.0404   430.468   153.602   143.589  0.9278 -0.1649 -0.3348
 
              Baa    -0.0014    -0.753    -0.269    -0.251 -0.3742  0.7525 -0.5420
    17 H(1)   Bbb    -0.0010    -0.547    -0.195    -0.182 -0.2316  0.4901  0.8404
              Bcc     0.0024     1.299     0.464     0.433  0.8980  0.4399 -0.0091
 
              Baa    -0.0011    -0.583    -0.208    -0.195  0.0069  0.2051  0.9787
    18 H(1)   Bbb    -0.0010    -0.557    -0.199    -0.186  0.0664  0.9765 -0.2051
              Bcc     0.0021     1.140     0.407     0.380  0.9978 -0.0664  0.0069
 
              Baa    -0.0017    -0.894    -0.319    -0.298  0.2654 -0.4557  0.8497
    19 H(1)   Bbb    -0.0014    -0.755    -0.269    -0.252  0.2886  0.8784  0.3809
              Bcc     0.0031     1.649     0.589     0.550  0.9199 -0.1441 -0.3646
 
              Baa    -0.0015    -0.198    -0.071    -0.066 -0.1345  0.8342 -0.5348
    20 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059  0.1064  0.5487  0.8292
              Bcc     0.0028     0.374     0.133     0.125  0.9852  0.0546 -0.1626
 
              Baa    -0.0034    -0.458    -0.163    -0.153  0.1977  0.1434  0.9697
    21 C(13)  Bbb    -0.0030    -0.396    -0.141    -0.132 -0.4565  0.8889 -0.0384
              Bcc     0.0064     0.853     0.305     0.285  0.8675  0.4351 -0.2412
 
              Baa    -0.0018    -0.952    -0.340    -0.318  0.2813  0.7220  0.6321
    22 H(1)   Bbb    -0.0017    -0.885    -0.316    -0.295  0.7011 -0.6044  0.3784
              Bcc     0.0034     1.837     0.655     0.613 -0.6553 -0.3367  0.6762
 
              Baa    -0.0016    -0.210    -0.075    -0.070  0.5438  0.0168  0.8390
    23 C(13)  Bbb    -0.0014    -0.193    -0.069    -0.064 -0.3927  0.8886  0.2368
              Bcc     0.0030     0.404     0.144     0.135  0.7416  0.4583 -0.4899
 
              Baa    -0.0016    -0.863    -0.308    -0.288  0.3438  0.2913  0.8927
    24 H(1)   Bbb    -0.0015    -0.805    -0.287    -0.269  0.7091 -0.7038 -0.0435
              Bcc     0.0031     1.668     0.595     0.557  0.6156  0.6479 -0.4486
 
              Baa    -0.0119     0.860     0.307     0.287  0.1239 -0.3984  0.9088
    25 O(17)  Bbb    -0.0048     0.347     0.124     0.116 -0.4907  0.7714  0.4051
              Bcc     0.0167    -1.206    -0.431    -0.402  0.8625  0.4961  0.1000
 
              Baa    -0.0080    -1.078    -0.385    -0.360  0.0918 -0.3788  0.9209
    26 C(13)  Bbb    -0.0030    -0.399    -0.142    -0.133 -0.5216  0.7695  0.3685
              Bcc     0.0110     1.476     0.527     0.493  0.8483  0.5141  0.1269
 
              Baa    -0.0008    -0.404    -0.144    -0.135  0.2872 -0.4886  0.8239
    27 H(1)   Bbb    -0.0007    -0.373    -0.133    -0.124  0.0731  0.8688  0.4897
              Bcc     0.0015     0.777     0.277     0.259  0.9551  0.0804 -0.2852
 
              Baa    -0.0824    -3.180    -1.135    -1.061  0.3286  0.4101  0.8508
    28 N(14)  Bbb    -0.0806    -3.108    -1.109    -1.037 -0.0873  0.9102 -0.4050
              Bcc     0.1630     6.288     2.244     2.098  0.9404 -0.0588 -0.3348
 
              Baa    -0.0140    -1.884    -0.672    -0.628  0.1120 -0.3794  0.9184
    29 C(13)  Bbb     0.0021     0.277     0.099     0.092 -0.5300  0.7590  0.3782
              Bcc     0.0120     1.607     0.573     0.536  0.8406  0.5291  0.1161
 
              Baa    -0.0908     6.570     2.345     2.192  0.9334 -0.2867 -0.2157
    30 O(17)  Bbb    -0.0751     5.433     1.938     1.812  0.0900 -0.3948  0.9143
              Bcc     0.1659   -12.003    -4.283    -4.004  0.3473  0.8729  0.3428
 
              Baa    -0.0024    -1.265    -0.451    -0.422  0.1335 -0.3873  0.9122
    31 H(1)   Bbb    -0.0017    -0.913    -0.326    -0.305  0.9067 -0.3238 -0.2702
              Bcc     0.0041     2.178     0.777     0.726  0.4000  0.8633  0.3079
 
              Baa    -0.0008    -0.434    -0.155    -0.145 -0.2398  0.8676  0.4356
    32 H(1)   Bbb    -0.0008    -0.427    -0.152    -0.143  0.6108 -0.2140  0.7623
              Bcc     0.0016     0.861     0.307     0.287  0.7546  0.4489 -0.4786
 
              Baa    -0.2542   -13.302    -4.746    -4.437  0.9356 -0.1235 -0.3306
    33 Cl(35) Bbb    -0.2514   -13.157    -4.695    -4.389  0.3185 -0.1083  0.9417
              Bcc     0.5055    26.459     9.441     8.826  0.1521  0.9864  0.0620
 
              Baa    -0.0021    -1.107    -0.395    -0.369  0.2507  0.9590  0.1320
    34 H(1)   Bbb    -0.0016    -0.870    -0.311    -0.290  0.2261 -0.1906  0.9553
              Bcc     0.0037     1.977     0.706     0.660  0.9413 -0.2096 -0.2646
 
              Baa    -0.0044    -2.340    -0.835    -0.780 -0.0602 -0.6874  0.7238
    35 H(1)   Bbb    -0.0035    -1.855    -0.662    -0.619 -0.2914  0.7056  0.6459
              Bcc     0.0079     4.195     1.497     1.399  0.9547  0.1721  0.2428
 
              Baa    -0.0024     0.176     0.063     0.059  0.1372  0.9548  0.2635
    36 O(17)  Bbb    -0.0012     0.090     0.032     0.030 -0.6584 -0.1108  0.7444
              Bcc     0.0037    -0.267    -0.095    -0.089  0.7400 -0.2757  0.6135
 
              Baa    -0.0015    -0.792    -0.282    -0.264  0.2898  0.9372  0.1939
    37 H(1)   Bbb    -0.0015    -0.785    -0.280    -0.262  0.7834 -0.1159 -0.6106
              Bcc     0.0030     1.576     0.562     0.526  0.5498 -0.3289  0.7678
 
              Baa    -0.0040    -2.149    -0.767    -0.717  0.0276  0.9118 -0.4097
    38 H(1)   Bbb    -0.0033    -1.779    -0.635    -0.593 -0.3922  0.3869  0.8345
              Bcc     0.0074     3.928     1.402     1.310  0.9195  0.1376  0.3683
 
              Baa    -0.0139    -7.436    -2.653    -2.480  0.2785  0.2518  0.9269
    39 H(1)   Bbb    -0.0063    -3.342    -1.192    -1.115  0.5277  0.7662 -0.3667
              Bcc     0.0202    10.778     3.846     3.595  0.8025 -0.5912 -0.0805
 
              Baa    -0.0135    -7.187    -2.564    -2.397  0.0938  0.9926  0.0771
    40 H(1)   Bbb    -0.0061    -3.248    -1.159    -1.083  0.7803 -0.1214  0.6135
              Bcc     0.0196    10.435     3.723     3.481 -0.6183 -0.0026  0.7859
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug  5 12:40:20 2021, MaxMem=  4294967296 cpu:        18.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Aug  5 12:40:38 2021, MaxMem=  4294967296 cpu:       293.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 12:40:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 12:50:30 2021, MaxMem=  4294967296 cpu:      9464.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.03825662D+00-3.11532223D+00-8.39997589D-01
 Polarizability= 2.41086106D+02 1.40082756D+00 2.14916098D+02
                -2.40668141D+00 1.94540708D+00 1.93882872D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000499961    0.000544900    0.000130037
      2        6           0.000283111   -0.000401058    0.000032440
      3        6           0.000178138    0.000185472   -0.000088773
      4        1          -0.000118385   -0.000070020   -0.000006264
      5        1           0.000025972   -0.000081982   -0.000026151
      6        1           0.000032012   -0.000014963   -0.000076316
      7        6          -0.000352255   -0.000220646   -0.000242930
      8        1           0.000003198   -0.000037998    0.000143968
      9        1          -0.000184306    0.000006709    0.000009795
     10        1           0.000071841    0.000016447    0.000096600
     11        6          -0.000286956    0.000338904   -0.000490302
     12        8           0.000018584   -0.000163628    0.000427091
     13        7           0.000778110   -0.001099239    0.000066591
     14        1           0.000097617    0.000162337   -0.000082531
     15        1          -0.000084722    0.000211042   -0.000116190
     16       29           0.000851588   -0.001215341   -0.000104417
     17        1           0.000060255    0.000038787    0.000129579
     18        1          -0.000218696    0.000061284   -0.000156543
     19        1           0.000705104   -0.000086856   -0.000420437
     20        6          -0.000289247   -0.000209101   -0.000024413
     21        6          -0.000424324   -0.000381008   -0.000368141
     22        1          -0.000506479    0.000277264    0.000585029
     23        6           0.000305435   -0.000235686   -0.000616094
     24        1          -0.000038444    0.000192602   -0.000203616
     25        8           0.000396747   -0.000143707    0.000008444
     26        6           0.000494472    0.000591119    0.000897131
     27        1           0.000041486    0.000039205   -0.000013182
     28        7           0.000307583    0.000043803    0.000203543
     29        6          -0.001431224   -0.000111177    0.000347023
     30        8          -0.000016194    0.001704974   -0.000632025
     31        1          -0.000016434    0.000063251    0.000053050
     32        1          -0.000043657    0.000009417    0.000097074
     33       17          -0.000115495    0.000163154    0.000135481
     34        1          -0.000083325   -0.000000327   -0.000081069
     35        1          -0.000440279   -0.000311883    0.000158658
     36        8           0.000030895    0.000378873    0.000145964
     37        1           0.000017989   -0.000101149   -0.000113324
     38        1           0.000194837   -0.000176868    0.000842525
     39        1          -0.000394685    0.000297181   -0.000546743
     40        1          -0.000349826   -0.000264086   -0.000100562
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001704974 RMS     0.000387103
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 12:50:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001729137 RMS     0.000344639
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34464D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00064   0.00154   0.00190   0.00215   0.00240
     Eigenvalues ---    0.00268   0.00287   0.00298   0.00346   0.00647
     Eigenvalues ---    0.00809   0.01125   0.01259   0.01852   0.01935
     Eigenvalues ---    0.01958   0.02144   0.02906   0.03200   0.03366
     Eigenvalues ---    0.03516   0.03735   0.03790   0.03829   0.04067
     Eigenvalues ---    0.04127   0.04516   0.04553   0.04584   0.04651
     Eigenvalues ---    0.04678   0.04710   0.04761   0.04770   0.04821
     Eigenvalues ---    0.04878   0.04887   0.04926   0.04996   0.05009
     Eigenvalues ---    0.05113   0.05217   0.05537   0.05758   0.05957
     Eigenvalues ---    0.06238   0.07255   0.08053   0.08370   0.09515
     Eigenvalues ---    0.10372   0.12548   0.12634   0.12849   0.12972
     Eigenvalues ---    0.13240   0.13687   0.13704   0.14114   0.14294
     Eigenvalues ---    0.15140   0.15462   0.15486   0.15686   0.15900
     Eigenvalues ---    0.16206   0.17282   0.17490   0.18552   0.19236
     Eigenvalues ---    0.19532   0.20043   0.20788   0.21355   0.24904
     Eigenvalues ---    0.25468   0.26350   0.27342   0.28179   0.30520
     Eigenvalues ---    0.30744   0.31375   0.31755   0.31780   0.33743
     Eigenvalues ---    0.34251   0.34823   0.34868   0.35005   0.35036
     Eigenvalues ---    0.35193   0.35204   0.35336   0.35358   0.35416
     Eigenvalues ---    0.35632   0.35700   0.35760   0.36108   0.36195
     Eigenvalues ---    0.36221   0.36324   0.38322   0.46755   0.46989
     Eigenvalues ---    0.47709   0.47763   0.48555   0.50119   0.55012
     Eigenvalues ---    0.55102   0.77411   0.81084   0.89081
 RFO step:  Lambda=-9.09787173D-04 EMin= 6.40119396D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.11529465 RMS(Int)=  0.00232515
 Iteration  2 RMS(Cart)=  0.00539560 RMS(Int)=  0.00039803
 Iteration  3 RMS(Cart)=  0.00001016 RMS(Int)=  0.00039800
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00039800
 ITry= 1 IFail=0 DXMaxC= 4.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91290   0.00036   0.00000   0.00247   0.00247   2.91538
    R2        2.86438  -0.00019   0.00000  -0.00121  -0.00121   2.86317
    R3        2.78634   0.00022   0.00000  -0.00043  -0.00043   2.78591
    R4        2.05520  -0.00019   0.00000  -0.00141  -0.00141   2.05379
    R5        2.88133   0.00002   0.00000   0.00002   0.00002   2.88135
    R6        2.88343   0.00014   0.00000  -0.00060  -0.00060   2.88283
    R7        2.05623  -0.00007   0.00000  -0.00039  -0.00039   2.05584
    R8        2.05269  -0.00005   0.00000  -0.00019  -0.00019   2.05250
    R9        2.05103   0.00000   0.00000   0.00010   0.00010   2.05113
   R10        2.04681   0.00008   0.00000   0.00003   0.00003   2.04684
   R11        2.05357   0.00009   0.00000   0.00023   0.00023   2.05380
   R12        2.05202  -0.00003   0.00000   0.00050   0.00050   2.05252
   R13        2.05003  -0.00002   0.00000  -0.00017  -0.00017   2.04986
   R14        2.28059  -0.00003   0.00000   0.00033   0.00033   2.28091
   R15        2.47121  -0.00012   0.00000  -0.00045  -0.00045   2.47076
   R16        1.90514   0.00003   0.00000   0.00024   0.00024   1.90538
   R17        1.90986  -0.00025   0.00000  -0.00077  -0.00077   1.90909
   R18        3.82386  -0.00035   0.00000   0.00093   0.00094   3.82480
   R19        3.84174  -0.00021   0.00000   0.00095   0.00046   3.84220
   R20        3.95745  -0.00173   0.00000  -0.04564  -0.04605   3.91140
   R21        4.32327   0.00017   0.00000  -0.00150  -0.00150   4.32177
   R22        2.05107   0.00008   0.00000   0.00015   0.00015   2.05121
   R23        2.05249  -0.00018   0.00000  -0.00039  -0.00039   2.05210
   R24        2.05364  -0.00016   0.00000  -0.00017  -0.00017   2.05347
   R25        2.88027   0.00010   0.00000  -0.00046  -0.00046   2.87980
   R26        2.04965   0.00003   0.00000   0.00031   0.00031   2.04996
   R27        2.88250   0.00007   0.00000   0.00004   0.00004   2.88254
   R28        2.90139   0.00032   0.00000   0.00340   0.00340   2.90479
   R29        2.05481   0.00001   0.00000   0.00018   0.00018   2.05499
   R30        2.05265  -0.00016   0.00000  -0.00052  -0.00052   2.05213
   R31        2.05013  -0.00008   0.00000  -0.00053  -0.00053   2.04960
   R32        2.45211   0.00027   0.00000  -0.00051  -0.00051   2.45161
   R33        1.81628  -0.00001   0.00000   0.00004   0.00004   1.81632
   R34        2.78164   0.00037   0.00000   0.00068   0.00086   2.78251
   R35        2.85085  -0.00005   0.00000   0.00152   0.00225   2.85310
   R36        2.05429   0.00070   0.00000   0.00082   0.00082   2.05511
   R37        1.90376   0.00004   0.00000   0.00006   0.00006   1.90382
   R38        1.90834   0.00012   0.00000  -0.00035  -0.00035   1.90799
   R39        2.29685  -0.00105   0.00000  -0.00013   0.00025   2.29710
   R40        1.81476   0.00013   0.00000   0.00011   0.00011   1.81488
    A1        2.03319  -0.00016   0.00000  -0.00817  -0.00817   2.02502
    A2        1.95958   0.00082   0.00000   0.00116   0.00115   1.96074
    A3        1.89970  -0.00028   0.00000  -0.00390  -0.00389   1.89581
    A4        1.88011  -0.00043   0.00000   0.00115   0.00113   1.88124
    A5        1.81896   0.00013   0.00000   0.00672   0.00670   1.82566
    A6        1.85994  -0.00013   0.00000   0.00449   0.00448   1.86441
    A7        1.97412  -0.00038   0.00000  -0.00078  -0.00078   1.97334
    A8        1.96645   0.00072   0.00000   0.00133   0.00133   1.96777
    A9        1.81271  -0.00008   0.00000   0.00019   0.00019   1.81290
   A10        1.95065  -0.00036   0.00000  -0.00067  -0.00066   1.94999
   A11        1.86538   0.00022   0.00000   0.00047   0.00047   1.86585
   A12        1.88393  -0.00010   0.00000  -0.00051  -0.00051   1.88342
   A13        1.93948   0.00019   0.00000   0.00142   0.00142   1.94091
   A14        1.90921  -0.00007   0.00000  -0.00107  -0.00107   1.90815
   A15        1.95287  -0.00006   0.00000   0.00007   0.00007   1.95294
   A16        1.88189  -0.00004   0.00000   0.00006   0.00006   1.88195
   A17        1.89134  -0.00004   0.00000   0.00004   0.00004   1.89139
   A18        1.88695   0.00001   0.00000  -0.00057  -0.00057   1.88638
   A19        1.96789   0.00002   0.00000  -0.00299  -0.00299   1.96490
   A20        1.94197  -0.00001   0.00000   0.00129   0.00129   1.94326
   A21        1.91655  -0.00004   0.00000  -0.00013  -0.00013   1.91642
   A22        1.88428   0.00009   0.00000   0.00270   0.00270   1.88698
   A23        1.87004  -0.00007   0.00000  -0.00042  -0.00042   1.86961
   A24        1.87960   0.00000   0.00000  -0.00039  -0.00039   1.87922
   A25        2.14556  -0.00046   0.00000   0.00173   0.00172   2.14729
   A26        1.99477   0.00014   0.00000  -0.00209  -0.00209   1.99268
   A27        2.14174   0.00032   0.00000   0.00062   0.00062   2.14236
   A28        1.90135   0.00003   0.00000  -0.00143  -0.00173   1.89962
   A29        1.92175   0.00053   0.00000   0.00118   0.00130   1.92306
   A30        1.99019  -0.00083   0.00000  -0.00029  -0.00046   1.98973
   A31        1.85464  -0.00012   0.00000   0.00094   0.00111   1.85575
   A32        1.91540   0.00036   0.00000   0.00305   0.00315   1.91855
   A33        1.87566   0.00007   0.00000  -0.00334  -0.00322   1.87245
   A34        1.59312  -0.00098   0.00000  -0.01346  -0.01463   1.57849
   A35        1.64908   0.00102   0.00000   0.00703   0.00537   1.65445
   A36        1.38452   0.00021   0.00000   0.00689   0.00796   1.39248
   A37        1.65314  -0.00001   0.00000   0.01270   0.01702   1.67016
   A38        2.84230   0.00004   0.00000  -0.04632  -0.04716   2.79515
   A39        1.88823  -0.00019   0.00000   0.00057   0.00056   1.88878
   A40        1.94303  -0.00007   0.00000   0.00140   0.00140   1.94442
   A41        1.88559   0.00004   0.00000  -0.00025  -0.00025   1.88535
   A42        1.94829   0.00076   0.00000   0.00487   0.00486   1.95315
   A43        1.87775  -0.00046   0.00000  -0.00389  -0.00389   1.87386
   A44        1.91862  -0.00012   0.00000  -0.00297  -0.00297   1.91565
   A45        1.88571  -0.00027   0.00000  -0.00173  -0.00173   1.88398
   A46        1.88260   0.00058   0.00000   0.00445   0.00444   1.88705
   A47        1.83938  -0.00021   0.00000  -0.00125  -0.00124   1.83814
   A48        1.95360  -0.00055   0.00000  -0.00510  -0.00509   1.94851
   A49        1.92480   0.00120   0.00000   0.00678   0.00677   1.93157
   A50        1.97167  -0.00074   0.00000  -0.00294  -0.00294   1.96874
   A51        1.96518  -0.00083   0.00000  -0.00673  -0.00673   1.95845
   A52        1.95622   0.00031   0.00000   0.00371   0.00370   1.95993
   A53        1.91018   0.00013   0.00000   0.00176   0.00176   1.91193
   A54        1.89062   0.00000   0.00000  -0.00279  -0.00279   1.88783
   A55        1.86114   0.00048   0.00000   0.00336   0.00336   1.86450
   A56        1.87603  -0.00004   0.00000   0.00099   0.00098   1.87702
   A57        1.93170  -0.00008   0.00000   0.00087   0.00087   1.93258
   A58        2.01777  -0.00020   0.00000  -0.00330  -0.00357   2.01420
   A59        1.99772  -0.00043   0.00000  -0.01419  -0.01425   1.98347
   A60        1.88005   0.00051   0.00000   0.00734   0.00739   1.88744
   A61        1.87260   0.00002   0.00000  -0.00107  -0.00103   1.87158
   A62        1.86613   0.00024   0.00000   0.00868   0.00874   1.87487
   A63        1.81452  -0.00008   0.00000   0.00511   0.00511   1.81962
   A64        1.97887  -0.00057   0.00000  -0.00185  -0.00290   1.97598
   A65        1.88957   0.00030   0.00000   0.01210   0.01249   1.90206
   A66        1.87327  -0.00034   0.00000  -0.01960  -0.01925   1.85402
   A67        1.92690   0.00028   0.00000   0.00746   0.00766   1.93456
   A68        1.93523   0.00046   0.00000  -0.00084  -0.00104   1.93419
   A69        1.85483  -0.00013   0.00000   0.00266   0.00279   1.85762
   A70        2.01093  -0.00023   0.00000  -0.00244  -0.00254   2.00839
   A71        2.14098   0.00039   0.00000   0.00070   0.00060   2.14158
   A72        2.13032  -0.00015   0.00000   0.00209   0.00225   2.13257
   A73        1.99438   0.00050   0.00000   0.00628   0.00509   1.99947
   A74        1.91821   0.00010   0.00000   0.00103   0.00103   1.91924
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    D8        2.92560  -0.00020   0.00000  -0.00096  -0.00095   2.92465
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   D13        2.94605   0.00046   0.00000   0.05428   0.05428   3.00033
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   D28       -3.13840  -0.00022   0.00000  -0.00769  -0.00770   3.13709
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   D38        1.04340  -0.00016   0.00000  -0.00114  -0.00114   1.04227
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   D42        1.01053  -0.00014   0.00000  -0.00151  -0.00151   1.00902
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   D112       1.72873   0.00039   0.00000   0.05891   0.05876   1.78749
   D113       3.10366   0.00007   0.00000  -0.02403  -0.02398   3.07968
   D114       0.01124  -0.00022   0.00000  -0.03285  -0.03263  -0.02138
         Item               Value     Threshold  Converged?
 Maximum Force            0.001729     0.000450     NO 
 RMS     Force            0.000345     0.000300     NO 
 Maximum Displacement     0.444899     0.001800     NO 
 RMS     Displacement     0.116417     0.001200     NO 
 Predicted change in Energy=-5.351146D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 12:50:30 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.739121    0.215758    0.094076
      2          6           0       -3.949434   -0.662968    0.472310
      3          6           0       -5.211669   -0.308142   -0.305967
      4          1           0       -5.425737    0.754873   -0.243834
      5          1           0       -6.056540   -0.842527    0.116809
      6          1           0       -5.131260   -0.579590   -1.351455
      7          6           0       -3.641048   -2.155158    0.398176
      8          1           0       -2.756180   -2.427215    0.967542
      9          1           0       -3.494495   -2.477956   -0.628489
     10          1           0       -4.470478   -2.722568    0.806532
     11          6           0       -2.042513   -0.135620   -1.204723
     12          8           0       -0.841439   -0.156296   -1.322443
     13          7           0       -1.718431    0.251418    1.157235
     14          1           0       -2.017280    0.894425    1.874082
     15          1           0       -1.644796   -0.653536    1.600222
     16         29           0        0.130883    0.754690    0.506605
     17          1           0        4.630394   -1.322223    0.209854
     18          1           0        5.421845    1.015386    0.066244
     19          1           0        4.542266    1.237679   -1.442015
     20          6           0        5.027991    0.502474   -0.806127
     21          6           0        4.078729   -0.621611   -0.409034
     22          1           0        3.031871   -0.721511   -2.321498
     23          6           0        3.557190   -1.374697   -1.628715
     24          1           0        2.889635   -2.186978   -1.356977
     25          8           0        2.723877   -2.213481    1.514285
     26          6           0        2.950861   -0.087696    0.488559
     27          1           0        5.865474    0.095731   -1.362864
     28          7           0        2.052786    0.894051   -0.142084
     29          6           0        2.083088   -1.172286    1.080260
     30          8           0        0.877063   -1.055562    1.177708
     31          1           0        2.118308   -2.842676    1.915802
     32          1           0        4.390696   -1.804789   -2.173373
     33         17           0       -0.305388    2.997460    0.406928
     34          1           0       -4.138805   -0.411775    1.513739
     35          1           0       -3.082420    1.237271   -0.046768
     36          8           0       -2.855070   -0.365073   -2.203010
     37          1           0       -2.351736   -0.536348   -3.002805
     38          1           0        3.404294    0.393413    1.352053
     39          1           0        2.383379    1.833146    0.012137
     40          1           0        2.023095    0.762391   -1.142688
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542750   0.000000
     3  C    2.558906   1.524747   0.000000
     4  H    2.760930   2.168550   1.086134   0.000000
     5  H    3.482205   2.144415   1.085410   1.754897   0.000000
     6  H    2.905937   2.174806   1.083141   1.759072   1.755300
     7  C    2.554837   1.525526   2.524705   3.473553   2.763470
     8  H    2.783620   2.186705   3.484498   4.326622   3.758638
     9  H    2.889427   2.170924   2.785822   3.785346   3.129565
    10  H    3.484100   2.150614   2.759796   3.756113   2.554578
    11  C    1.515127   2.593624   3.298648   3.628015   4.284691
    12  O    2.397112   3.624567   4.489453   4.796813   5.453406
    13  N    1.474241   2.506511   3.828417   3.995069   4.593298
    14  H    2.037170   2.850203   4.050050   4.015299   4.735043
    15  H    2.054677   2.565859   4.058995   4.436179   4.658296
    16  Cu   2.949161   4.319713   5.507517   5.607066   6.402128
    17  H    7.529180   8.609121   9.907606  10.278422  10.698100
    18  H    8.200094   9.529041  10.722028  10.855140  11.627885
    19  H    7.511491   8.909886   9.940796  10.051360  10.912922
    20  C    7.824360   9.142583  10.283866  10.471883  11.203913
    21  C    6.887480   8.076502   9.296256   9.605045  10.151305
    22  H    6.325964   7.519801   8.496423   8.833320   9.410590
    23  C    6.718712   7.827533   8.931970   9.335200   9.785391
    24  H    6.289800   7.241668   8.382468   8.890388   9.165896
    25  O    6.145124   6.929855   8.361610   8.849764   8.996009
    26  C    5.711706   6.924252   8.204070   8.450664   9.046614
    27  H    8.727894  10.013786  11.134777  11.365657  12.050070
    28  N    4.845433   6.231246   7.365082   7.480510   8.297222
    29  C    5.113993   6.084433   7.475416   7.864453   8.203080
    30  O    3.983378   4.893546   6.311306   6.709974   7.017531
    31  H    6.022235   6.606987   8.067756   8.632439   8.606109
    32  H    7.749724   8.823897   9.896089  10.326537  10.738511
    33  Cl   3.709285   5.165470   5.958760   5.627670   6.921374
    34  H    2.090061   1.087903   2.114972   2.471098   2.411362
    35  H    1.086820   2.152222   2.643706   2.400558   3.632864
    36  O    2.372217   2.905806   3.025818   3.420670   3.982327
    37  H    3.210359   3.826891   3.937541   4.327662   4.852969
    38  H    6.273405   7.481123   8.802047   8.980366   9.620850
    39  H    5.372398   6.822526   7.897535   7.887363   8.854514
    40  H    4.950464   6.349092   7.361246   7.502872   8.333222
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786459   0.000000
     8  H    3.799009   1.086824   0.000000
     9  H    2.608730   1.086148   1.759261   0.000000
    10  H    3.112217   1.084741   1.746990   1.752616   0.000000
    11  C    3.123939   3.033667   3.237200   2.815464   4.078291
    12  O    4.310752   3.846269   3.750645   3.593102   4.928307
    13  N    4.316422   3.172418   2.878885   3.713852   4.067105
    14  H    4.719500   3.756977   3.521516   4.451739   4.498942
    15  H    4.568731   2.772149   2.186640   3.423018   3.591005
    16  Cu   5.737842   4.765127   4.321124   4.988167   5.775275
    17  H    9.913581   8.315408   7.507102   8.249386   9.227289
    18  H   10.766700   9.607214   8.918740   9.601417  10.600867
    19  H    9.843158   9.047888   8.514970   8.891417  10.097973
    20  C   10.231257   9.146890   8.504252   9.030354  10.159847
    21  C    9.258176   7.911910   7.202163   7.800506   8.887101
    22  H    8.221790   7.347096   6.872317   6.967412   8.371024
    23  C    8.729160   7.518779   6.907024   7.207211   8.496507
    24  H    8.180371   6.762499   6.110346   6.432144   7.690181
    25  O    8.519697   6.462304   5.511409   6.582520   7.246987
    26  C    8.303510   6.909112   6.186524   6.964463   7.881619
    27  H   11.017456   9.926819   9.280569   9.735101  10.930736
    28  N    7.432678   6.481459   5.948801   6.509942   7.518828
    29  C    7.636186   5.847821   5.000606   5.977794   6.739994
    30  O    6.536295   4.714882   3.889223   4.939238   5.613633
    31  H    8.267572   5.995502   4.983215   6.173329   6.682589
    32  H    9.635575   8.440648   7.831385   8.063253   9.393751
    33  Cl   6.259093   6.138093   5.978944   6.420489   7.087057
    34  H    3.036851   2.128762   2.504392   3.045222   2.439244
    35  H    3.033304   3.466787   3.816243   3.783003   4.281956
    36  O    2.439714   3.253972   3.783465   2.711504   4.150261
    37  H    3.233354   3.981149   4.416176   3.273090   4.876441
    38  H    9.006185   7.552612   6.786400   7.730498   8.486399
    39  H    8.009399   7.235283   6.743778   7.317472   8.268068
    40  H    7.282121   6.555064   6.121121   6.419349   7.623049
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207006   0.000000
    13  N    2.415300   2.661606   0.000000
    14  H    3.246639   3.564321   1.008284   0.000000
    15  H    2.879954   3.071580   1.010248   1.615526   0.000000
    16  Cu   2.906019   2.262902   2.023997   2.550317   2.516373
    17  H    6.923637   5.800714   6.609195   7.202413   6.462065
    18  H    7.658774   6.521504   7.263432   7.656597   7.421307
    19  H    6.730644   5.562530   6.850193   7.358122   7.149240
    20  C    7.110420   5.928809   7.030792   7.548045   7.187000
    21  C    6.191843   5.025822   6.068150   6.683734   6.066042
    22  H    5.228751   4.039816   5.967709   6.760774   6.103747
    23  C    5.750805   4.574521   6.183684   6.963707   6.164963
    24  H    5.343906   4.248032   5.788032   6.634199   5.626503
    25  O    5.867622   4.999051   5.092869   5.680414   4.639625
    26  C    5.272882   4.203090   4.729103   5.250395   4.761935
    27  H    7.912951   6.711768   7.993170   8.558828   8.108356
    28  N    4.354411   3.297425   4.040209   4.542065   4.370671
    29  C    4.828707   3.918938   4.060099   4.659877   3.799550
    30  O    3.878943   3.164282   2.906064   3.558736   2.588419
    31  H    5.863297   5.144216   4.986923   5.574113   4.364959
    32  H    6.716442   5.551292   7.255506   8.045483   7.210587
    33  Cl   3.928259   3.636517   3.178113   3.083159   4.067891
    34  H    3.443942   4.356813   2.534784   2.517315   2.507192
    35  H    2.075355   2.931105   2.069298   2.223000   2.890414
    36  O    1.307468   2.207645   3.600452   4.348666   4.001569
    37  H    1.867967   2.291082   4.281073   5.093427   4.658472
    38  H    6.040256   5.047906   5.128395   5.469643   5.162461
    39  H    4.994528   4.017267   4.542902   4.869685   4.993175
    40  H    4.164065   3.013611   4.421510   5.044101   4.793937
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.964598   0.000000
    18  H    5.315652   2.472132   0.000000
    19  H    4.846720   3.047874   1.760090   0.000000
    20  C    5.076273   2.125987   1.085923   1.086650   0.000000
    21  C    4.279964   1.085456   2.170163   2.176896   1.523926
    22  H    4.311969   3.053502   3.798697   2.625492   2.789083
    23  C    4.564369   2.129521   3.473085   2.798167   2.522633
    24  H    4.442642   2.496599   4.323515   3.803511   3.479821
    25  O    4.068056   2.476023   4.449881   4.894563   4.250843
    26  C    2.943164   2.102990   2.738778   2.831307   2.517734
    27  H    6.067510   2.451420   1.756395   1.749625   1.084792
    28  N    2.033207   3.417572   3.377674   2.829383   3.073456
    29  C    2.802396   2.696082   4.118427   4.268180   3.877594
    30  O    2.069826   3.885273   5.116563   5.055256   4.857292
    31  H    4.344736   3.395970   5.405447   5.813759   5.202421
    32  H    5.646169   2.443379   3.746004   3.132805   2.756623
    33  Cl   2.286982   6.562046   6.070081   5.478610   6.011771
    34  H    4.539295   8.912233   9.774357   9.317627   9.499884
    35  H    3.296122   8.130460   8.507910   7.751294   8.178957
    36  O    4.184710   7.922766   8.692669   7.607135   8.052737
    37  H    4.488445   7.725861   8.500324   7.287695   7.769487
    38  H    3.400077   2.398196   2.471976   3.132823   2.702966
    39  H    2.545841   3.878727   3.147051   2.670193   3.071517
    40  H    2.510118   3.601805   3.616217   2.581031   3.034837
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182523   0.000000
    23  C    1.525373   1.087455   0.000000
    24  H    2.182410   1.760148   1.085943   0.000000
    25  O    2.840569   4.127234   3.358038   2.876165   0.000000
    26  C    1.537148   2.881788   2.550854   2.795843   2.371202
    27  H    2.148681   3.100995   2.749729   3.750522   4.845625
    28  N    2.544197   2.884180   3.101696   3.415995   3.584785
    29  C    2.550260   3.560245   3.090711   2.760479   1.297334
    30  O    3.599546   4.123012   3.893705   3.428583   2.205625
    31  H    3.765799   4.825831   4.097431   3.425780   0.961153
    32  H    2.147121   1.744086   1.084603   1.750930   4.067449
    33  Cl   5.743166   5.693185   6.178925   6.340184   6.128344
    34  H    8.442094   8.137787   8.368428   7.796879   7.095249
    35  H    7.407344   6.811445   7.308171   7.007679   6.932363
    36  O    7.166710   5.898912   6.516612   6.085782   6.954103
    37  H    6.934393   5.429705   6.124244   5.736314   6.998481
    38  H    2.141626   3.857036   3.469087   3.776524   2.699108
    39  H    3.012877   3.520322   3.789522   4.276933   4.329847
    40  H    2.584443   2.146902   2.675223   3.081491   4.050484
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457801   0.000000
    28  N    1.472439   4.082182   0.000000
    29  C    1.509794   4.677945   2.400999   0.000000
    30  O    2.390048   5.715263   2.631571   1.215572   0.000000
    31  H    3.212488   5.781448   4.266417   1.868040   2.297661
    32  H    3.479571   2.538478   4.108004   4.038719   4.912912
    33  Cl   4.486425   7.044980   3.207293   4.852317   4.291769
    34  H    7.170731  10.421997   6.540851   6.283171   5.068167
    35  H    6.200209   9.115922   5.147546   5.810218   4.736447
    36  O    6.405490   8.773031   5.469905   5.984719   5.082799
    37  H    6.364624   8.403064   5.443306   6.061642   5.307676
    38  H    1.087516   3.676520   2.075972   2.066608   2.918359
    39  H    2.058797   4.127254   1.007459   3.203698   3.460083
    40  H    2.060185   3.905995   1.009665   2.947554   3.162686
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.791900   0.000000
    33  Cl   6.500630   7.195329   0.000000
    34  H    6.724760   9.396152   5.248143   0.000000
    35  H    6.895304   8.344103   3.319039   2.504093   0.000000
    36  O    6.916474   7.387475   4.961783   3.932477   2.696029
    37  H    7.035136   6.910665   5.319927   4.858838   3.523887
    38  H    3.527583   4.270095   4.629910   7.587676   6.689265
    39  H    5.055443   4.694714   2.956511   7.059275   5.498500
    40  H    4.728629   3.641190   3.580318   6.812069   5.243361
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960392   0.000000
    38  H    7.238329   7.277440   0.000000
    39  H    6.097572   6.093086   2.215959   0.000000
    40  H    5.117807   4.928073   2.875342   1.615531   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.52D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.744896    0.181573   -0.078644
      2          6           0        3.948197   -0.692701   -0.488269
      3          6           0        5.219083   -0.360258    0.285802
      4          1           0        5.436636    0.703113    0.245801
      5          1           0        6.057862   -0.887942   -0.157044
      6          1           0        5.147512   -0.655137    1.325570
      7          6           0        3.634795   -2.185063   -0.445125
      8          1           0        2.743548   -2.440881   -1.012065
      9          1           0        3.496709   -2.530610    0.575290
     10          1           0        4.458143   -2.746036   -0.874158
     11          6           0        2.059246   -0.196745    1.218417
     12          8           0        0.859267   -0.215741    1.347081
     13          7           0        1.714351    0.245120   -1.130940
     14          1           0        2.008881    0.903187   -1.835806
     15          1           0        1.633058   -0.649245   -1.593654
     16         29           0       -0.126786    0.740157   -0.451442
     17          1           0       -4.631238   -1.326645   -0.159081
     18          1           0       -5.412310    1.009945    0.045149
     19          1           0       -4.517673    1.194663    1.549616
     20          6           0       -5.012206    0.475887    0.901845
     21          6           0       -4.071063   -0.642304    0.470281
     22          1           0       -3.006574   -0.789499    2.369914
     23          6           0       -3.540920   -1.424839    1.667507
     24          1           0       -2.879088   -2.233140    1.371030
     25          8           0       -2.740569   -2.194891   -1.501543
     26          6           0       -2.949683   -0.092192   -0.425659
     27          1           0       -5.845947    0.059618    1.457155
     28          7           0       -2.041924    0.871686    0.218539
     29          6           0       -2.091712   -1.166174   -1.050099
     30          8           0       -0.886222   -1.051636   -1.156362
     31          1           0       -2.141242   -2.816976   -1.923008
     32          1           0       -4.370889   -1.864191    2.210173
     33         17           0        0.319020    2.978480   -0.304991
     34          1           0        4.128683   -0.418559   -1.525479
     35          1           0        3.093433    1.198363    0.082096
     36          8           0        2.880311   -0.451804    2.203440
     37          1           0        2.383902   -0.639410    3.003899
     38          1           0       -3.409403    0.410085   -1.273636
     39          1           0       -2.370350    1.815239    0.088856
     40          1           0       -2.003287    0.717180    1.215565
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5338031      0.1890054      0.1705475
 Leave Link  202 at Thu Aug  5 12:50:30 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2159.9481701509 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.15%
 GePol: Cavity surface area                          =    370.272 Ang**2
 GePol: Cavity volume                                =    401.200 Ang**3
 Leave Link  301 at Thu Aug  5 12:50:30 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.63D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 12:50:31 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 12:50:31 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999973   -0.006455   -0.002838    0.002083 Ang=  -0.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76236937038    
 Leave Link  401 at Thu Aug  5 12:50:37 2021, MaxMem=  4294967296 cpu:        85.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2761.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.31D-15 for   2039    123.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for    130.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.24D-10 for   2233   2219.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.13D-14 for    130.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.95D-15 for   1711    141.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for     72.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.49D-16 for   2722   2592.
 E= -2905.07683827517    
 DIIS: error= 3.40D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07683827517     IErMin= 1 ErrMin= 3.40D-03
 ErrMax= 3.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-02 BMatP= 8.55D-02
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.16D-03 MaxDP=4.07D-01              OVMax= 3.11D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.76D-03    CP:  1.06D+00
 E= -2905.10841054947     Delta-E=       -0.031572274296 Rises=F Damp=F
 DIIS: error= 5.57D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10841054947     IErMin= 2 ErrMin= 5.57D-04
 ErrMax= 5.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 8.55D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03
 Coeff-Com: -0.992D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.987D-01 0.110D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.55D-04 MaxDP=5.51D-02 DE=-3.16D-02 OVMax= 7.02D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.55D-04    CP:  1.06D+00  1.08D+00
 E= -2905.10944367553     Delta-E=       -0.001033126060 Rises=F Damp=F
 DIIS: error= 2.86D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10944367553     IErMin= 3 ErrMin= 2.86D-04
 ErrMax= 2.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 2.14D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
 Coeff-Com: -0.511D-01 0.415D+00 0.636D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.510D-01 0.414D+00 0.637D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.88D-05 MaxDP=1.83D-02 DE=-1.03D-03 OVMax= 2.17D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.74D-05    CP:  1.06D+00  1.08D+00  1.05D+00
 E= -2905.10956817464     Delta-E=       -0.000124499118 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10956817464     IErMin= 4 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.80D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.133D-02-0.431D-01 0.250D+00 0.794D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.133D-02-0.430D-01 0.250D+00 0.795D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=3.59D-03 DE=-1.24D-04 OVMax= 1.15D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.52D-05    CP:  1.06D+00  1.09D+00  1.11D+00  8.64D-01
 E= -2905.10959316755     Delta-E=       -0.000024992909 Rises=F Damp=F
 DIIS: error= 9.33D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10959316755     IErMin= 5 ErrMin= 9.33D-05
 ErrMax= 9.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 1.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-02-0.522D-01 0.880D-01 0.427D+00 0.534D+00
 Coeff:      0.277D-02-0.522D-01 0.880D-01 0.427D+00 0.534D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.53D-03 DE=-2.50D-05 OVMax= 6.09D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.72D-06    CP:  1.06D+00  1.08D+00  1.12D+00  8.89D-01  9.57D-01
 E= -2905.10959812476     Delta-E=       -0.000004957205 Rises=F Damp=F
 DIIS: error= 9.01D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10959812476     IErMin= 6 ErrMin= 9.01D-05
 ErrMax= 9.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 2.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.160D-01-0.802D-02 0.446D-01 0.233D+00 0.745D+00
 Coeff:      0.151D-02-0.160D-01-0.802D-02 0.446D-01 0.233D+00 0.745D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.44D-06 MaxDP=1.38D-03 DE=-4.96D-06 OVMax= 8.06D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.61D-06    CP:  1.06D+00  1.08D+00  1.12D+00  9.07D-01  1.06D+00
                    CP:  1.23D+00
 E= -2905.10960113580     Delta-E=       -0.000003011039 Rises=F Damp=F
 DIIS: error= 8.15D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10960113580     IErMin= 7 ErrMin= 8.15D-05
 ErrMax= 8.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 3.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-03 0.120D-01-0.339D-01-0.132D+00-0.848D-01 0.307D+00
 Coeff-Com:  0.932D+00
 Coeff:     -0.356D-03 0.120D-01-0.339D-01-0.132D+00-0.848D-01 0.307D+00
 Coeff:      0.932D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.59D-06 MaxDP=1.07D-03 DE=-3.01D-06 OVMax= 1.04D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  1.06D+00  1.08D+00  1.12D+00  9.14D-01  1.16D+00
                    CP:  1.51D+00  1.62D+00
 E= -2905.10960427306     Delta-E=       -0.000003137258 Rises=F Damp=F
 DIIS: error= 7.09D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10960427306     IErMin= 8 ErrMin= 7.09D-05
 ErrMax= 7.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-03 0.106D-01-0.528D-02-0.572D-01-0.128D+00-0.283D+00
 Coeff-Com:  0.303D+00 0.116D+01
 Coeff:     -0.752D-03 0.106D-01-0.528D-02-0.572D-01-0.128D+00-0.283D+00
 Coeff:      0.303D+00 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.30D-06 MaxDP=1.63D-03 DE=-3.14D-06 OVMax= 1.33D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.82D-06    CP:  1.06D+00  1.09D+00  1.12D+00  9.16D-01  1.26D+00
                    CP:  1.70D+00  2.50D+00  1.86D+00
 E= -2905.10960748313     Delta-E=       -0.000003210079 Rises=F Damp=F
 DIIS: error= 5.70D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10960748313     IErMin= 9 ErrMin= 5.70D-05
 ErrMax= 5.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-07 BMatP= 1.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04-0.803D-02 0.363D-01 0.122D+00 0.213D-01-0.506D+00
 Coeff-Com: -0.927D+00 0.656D+00 0.160D+01
 Coeff:     -0.145D-04-0.803D-02 0.363D-01 0.122D+00 0.213D-01-0.506D+00
 Coeff:     -0.927D+00 0.656D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=2.24D-03 DE=-3.21D-06 OVMax= 2.43D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.49D-06    CP:  1.06D+00  1.09D+00  1.11D+00  9.22D-01  1.33D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2905.10961171481     Delta-E=       -0.000004231681 Rises=F Damp=F
 DIIS: error= 3.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10961171481     IErMin=10 ErrMin= 3.16D-05
 ErrMax= 3.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 9.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.683D-03-0.128D-01 0.182D-01 0.976D-01 0.110D+00 0.616D-01
 Coeff-Com: -0.620D+00-0.689D+00 0.546D+00 0.149D+01
 Coeff:      0.683D-03-0.128D-01 0.182D-01 0.976D-01 0.110D+00 0.616D-01
 Coeff:     -0.620D+00-0.689D+00 0.546D+00 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=2.38D-03 DE=-4.23D-06 OVMax= 2.27D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.65D-06    CP:  1.06D+00  1.09D+00  1.11D+00  9.29D-01  1.38D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2905.10961365903     Delta-E=       -0.000001944218 Rises=F Damp=F
 DIIS: error= 7.42D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10961365903     IErMin=11 ErrMin= 7.42D-06
 ErrMax= 7.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 3.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03-0.168D-02-0.196D-02 0.150D-02 0.254D-01 0.955D-01
 Coeff-Com:  0.249D-01-0.297D+00-0.138D+00 0.364D+00 0.928D+00
 Coeff:      0.162D-03-0.168D-02-0.196D-02 0.150D-02 0.254D-01 0.955D-01
 Coeff:      0.249D-01-0.297D+00-0.138D+00 0.364D+00 0.928D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.68D-06 MaxDP=4.69D-04 DE=-1.94D-06 OVMax= 4.46D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.96D-07    CP:  1.06D+00  1.09D+00  1.11D+00  9.27D-01  1.40D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.25D+00
 E= -2905.10961375590     Delta-E=       -0.000000096871 Rises=F Damp=F
 DIIS: error= 5.73D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10961375590     IErMin=12 ErrMin= 5.73D-06
 ErrMax= 5.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 4.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-04 0.146D-02-0.370D-02-0.149D-01-0.927D-02 0.291D-01
 Coeff-Com:  0.103D+00 0.577D-02-0.143D+00-0.103D+00 0.357D+00 0.779D+00
 Coeff:     -0.484D-04 0.146D-02-0.370D-02-0.149D-01-0.927D-02 0.291D-01
 Coeff:      0.103D+00 0.577D-02-0.143D+00-0.103D+00 0.357D+00 0.779D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.51D-07 MaxDP=1.03D-04 DE=-9.69D-08 OVMax= 1.21D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  1.06D+00  1.09D+00  1.11D+00  9.28D-01  1.40D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.29D+00  1.14D+00
 E= -2905.10961377172     Delta-E=       -0.000000015817 Rises=F Damp=F
 DIIS: error= 5.63D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10961377172     IErMin=13 ErrMin= 5.63D-06
 ErrMax= 5.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-04 0.439D-03 0.142D-04-0.136D-02-0.676D-02-0.123D-01
 Coeff-Com: -0.360D-02 0.612D-01 0.143D-01-0.754D-01-0.139D+00 0.504D-01
 Coeff-Com:  0.111D+01
 Coeff:     -0.346D-04 0.439D-03 0.142D-04-0.136D-02-0.676D-02-0.123D-01
 Coeff:     -0.360D-02 0.612D-01 0.143D-01-0.754D-01-0.139D+00 0.504D-01
 Coeff:      0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.22D-07 MaxDP=4.11D-05 DE=-1.58D-08 OVMax= 7.42D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.06D+00  1.09D+00  1.11D+00  9.29D-01  1.39D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.30D+00  1.14D+00  1.45D+00
 E= -2905.10961378393     Delta-E=       -0.000000012206 Rises=F Damp=F
 DIIS: error= 4.88D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10961378393     IErMin=14 ErrMin= 4.88D-06
 ErrMax= 4.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 6.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04-0.976D-03 0.296D-02 0.113D-01 0.502D-02-0.291D-01
 Coeff-Com: -0.818D-01 0.189D-01 0.122D+00 0.491D-01-0.343D+00-0.611D+00
 Coeff-Com:  0.444D+00 0.141D+01
 Coeff:      0.226D-04-0.976D-03 0.296D-02 0.113D-01 0.502D-02-0.291D-01
 Coeff:     -0.818D-01 0.189D-01 0.122D+00 0.491D-01-0.343D+00-0.611D+00
 Coeff:      0.444D+00 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.31D-07 MaxDP=5.43D-05 DE=-1.22D-08 OVMax= 1.18D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  1.06D+00  1.09D+00  1.11D+00  9.29D-01  1.39D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.31D+00  1.19D+00  2.14D+00  2.22D+00
 E= -2905.10961380063     Delta-E=       -0.000000016700 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10961380063     IErMin=15 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 4.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-04-0.115D-02 0.198D-02 0.897D-02 0.118D-01-0.757D-02
 Coeff-Com: -0.444D-01-0.590D-01 0.635D-01 0.114D+00-0.729D-01-0.441D+00
 Coeff-Com: -0.964D+00 0.849D+00 0.154D+01
 Coeff:      0.543D-04-0.115D-02 0.198D-02 0.897D-02 0.118D-01-0.757D-02
 Coeff:     -0.444D-01-0.590D-01 0.635D-01 0.114D+00-0.729D-01-0.441D+00
 Coeff:     -0.964D+00 0.849D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.09D-07 MaxDP=5.00D-05 DE=-1.67D-08 OVMax= 1.84D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  1.06D+00  1.09D+00  1.11D+00  9.29D-01  1.39D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.34D+00  1.24D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2905.10961381583     Delta-E=       -0.000000015204 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10961381583     IErMin=16 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-10 BMatP= 2.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-05 0.912D-04-0.595D-03-0.201D-02 0.105D-02 0.887D-02
 Coeff-Com:  0.186D-01-0.219D-01-0.282D-01 0.128D-01 0.968D-01 0.120D+00
 Coeff-Com: -0.412D+00-0.381D+00 0.470D+00 0.112D+01
 Coeff:      0.392D-05 0.912D-04-0.595D-03-0.201D-02 0.105D-02 0.887D-02
 Coeff:      0.186D-01-0.219D-01-0.282D-01 0.128D-01 0.968D-01 0.120D+00
 Coeff:     -0.412D+00-0.381D+00 0.470D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 DSYEVD-2 returned Info=      309956 IAlg= 4 N=   594 NDim=   594 NE2=     7228627 trying  DSYEV.
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.27D-07 MaxDP=3.32D-05 DE=-1.52D-08 OVMax= 8.92D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.06D+00  1.09D+00  1.11D+00  9.29D-01  1.39D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.34D+00  1.22D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.72D+00
 E= -2905.10961381846     Delta-E=       -0.000000002631 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10961381846     IErMin=17 ErrMin= 2.76D-07
 ErrMax= 2.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 6.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.831D-05 0.244D-03-0.579D-03-0.244D-02-0.156D-02 0.405D-02
 Coeff-Com:  0.157D-01 0.112D-02-0.206D-01-0.154D-01 0.472D-01 0.124D+00
 Coeff-Com:  0.233D-01-0.304D+00-0.985D-01 0.445D+00 0.783D+00
 Coeff:     -0.831D-05 0.244D-03-0.579D-03-0.244D-02-0.156D-02 0.405D-02
 Coeff:      0.157D-01 0.112D-02-0.206D-01-0.154D-01 0.472D-01 0.124D+00
 Coeff:      0.233D-01-0.304D+00-0.985D-01 0.445D+00 0.783D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.25D-08 MaxDP=1.00D-05 DE=-2.63D-09 OVMax= 1.74D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.38D-08    CP:  1.06D+00  1.09D+00  1.11D+00  9.28D-01  1.39D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.34D+00  1.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.05D+00
 E= -2905.10961381857     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10961381857     IErMin=18 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-05 0.143D-04 0.421D-04 0.283D-04-0.185D-03-0.164D-02
 Coeff-Com: -0.633D-03 0.297D-02 0.377D-02-0.448D-02-0.142D-01-0.868D-02
 Coeff-Com:  0.952D-01 0.393D-01-0.113D+00-0.179D+00 0.513D-01 0.113D+01
 Coeff:     -0.191D-05 0.143D-04 0.421D-04 0.283D-04-0.185D-03-0.164D-02
 Coeff:     -0.633D-03 0.297D-02 0.377D-02-0.448D-02-0.142D-01-0.868D-02
 Coeff:      0.952D-01 0.393D-01-0.113D+00-0.179D+00 0.513D-01 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.96D-08 MaxDP=1.12D-05 DE=-1.13D-10 OVMax= 3.20D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.06D+00  1.09D+00  1.11D+00  9.28D-01  1.39D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.34D+00  1.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.07D+00  1.35D+00
 E= -2905.10961381861     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10961381861     IErMin=19 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 2.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-05-0.387D-04 0.106D-03 0.411D-03 0.246D-03-0.944D-03
 Coeff-Com: -0.267D-02 0.100D-04 0.423D-02 0.203D-02-0.107D-01-0.216D-01
 Coeff-Com:  0.119D-01 0.525D-01 0.185D-03-0.945D-01-0.116D+00 0.149D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.109D-05-0.387D-04 0.106D-03 0.411D-03 0.246D-03-0.944D-03
 Coeff:     -0.267D-02 0.100D-04 0.423D-02 0.203D-02-0.107D-01-0.216D-01
 Coeff:      0.119D-01 0.525D-01 0.185D-03-0.945D-01-0.116D+00 0.149D+00
 Coeff:      0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=2.05D-06 DE=-3.37D-11 OVMax= 1.57D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.91D-09    CP:  1.06D+00  1.09D+00  1.11D+00  9.28D-01  1.39D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.34D+00  1.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.09D+00  1.49D+00  1.25D+00
 E= -2905.10961381851     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 9.01D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10961381861     IErMin=20 ErrMin= 9.01D-08
 ErrMax= 9.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 5.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-06-0.549D-05 0.585D-07 0.236D-04 0.668D-04 0.245D-03
 Coeff-Com: -0.197D-04-0.724D-03-0.375D-03 0.112D-02 0.200D-02 0.296D-03
 Coeff-Com: -0.217D-01-0.427D-02 0.270D-01 0.347D-01-0.229D-01-0.265D+00
 Coeff-Com:  0.859D-01 0.116D+01
 Coeff:      0.449D-06-0.549D-05 0.585D-07 0.236D-04 0.668D-04 0.245D-03
 Coeff:     -0.197D-04-0.724D-03-0.375D-03 0.112D-02 0.200D-02 0.296D-03
 Coeff:     -0.217D-01-0.427D-02 0.270D-01 0.347D-01-0.229D-01-0.265D+00
 Coeff:      0.859D-01 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.58D-09 MaxDP=1.26D-06 DE= 1.01D-10 OVMax= 1.79D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10961381849     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 7.46D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10961381861     IErMin=20 ErrMin= 7.46D-08
 ErrMax= 7.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 2.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04-0.538D-04-0.193D-03-0.120D-03 0.520D-03 0.123D-02
 Coeff-Com:  0.142D-04-0.207D-02-0.110D-02 0.551D-02 0.114D-01-0.500D-02
 Coeff-Com: -0.258D-01-0.434D-02 0.463D-01 0.735D-01-0.363D-01-0.724D+00
 Coeff-Com: -0.126D+00 0.179D+01
 Coeff:      0.155D-04-0.538D-04-0.193D-03-0.120D-03 0.520D-03 0.123D-02
 Coeff:      0.142D-04-0.207D-02-0.110D-02 0.551D-02 0.114D-01-0.500D-02
 Coeff:     -0.258D-01-0.434D-02 0.463D-01 0.735D-01-0.363D-01-0.724D+00
 Coeff:     -0.126D+00 0.179D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=5.05D-06 DE= 1.91D-11 OVMax= 3.03D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00
 E= -2905.10961381845     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 5.15D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10961381861     IErMin=20 ErrMin= 5.15D-08
 ErrMax= 5.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-05 0.122D-04-0.667D-04-0.139D-03-0.270D-03 0.680D-03
 Coeff-Com:  0.463D-03-0.832D-03-0.184D-02-0.121D-02 0.199D-01 0.647D-02
 Coeff-Com: -0.260D-01-0.366D-01 0.294D-01 0.281D+00-0.219D+00-0.114D+01
 Coeff-Com:  0.346D+00 0.174D+01
 Coeff:      0.410D-05 0.122D-04-0.667D-04-0.139D-03-0.270D-03 0.680D-03
 Coeff:      0.463D-03-0.832D-03-0.184D-02-0.121D-02 0.199D-01 0.647D-02
 Coeff:     -0.260D-01-0.366D-01 0.294D-01 0.281D+00-0.219D+00-0.114D+01
 Coeff:      0.346D+00 0.174D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=3.53D-06 DE= 3.37D-11 OVMax= 4.00D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.63D+00
 E= -2905.10961381861     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 2.23D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10961381861     IErMin=20 ErrMin= 2.23D-08
 ErrMax= 2.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 1.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-05-0.914D-05-0.741D-04-0.381D-04 0.121D-03 0.259D-03
 Coeff-Com: -0.187D-03-0.114D-02-0.176D-02 0.761D-02 0.571D-02-0.734D-02
 Coeff-Com: -0.222D-01-0.878D-02 0.946D-01 0.145D+00-0.349D+00-0.508D+00
 Coeff-Com:  0.612D+00 0.103D+01
 Coeff:     -0.179D-05-0.914D-05-0.741D-04-0.381D-04 0.121D-03 0.259D-03
 Coeff:     -0.187D-03-0.114D-02-0.176D-02 0.761D-02 0.571D-02-0.734D-02
 Coeff:     -0.222D-01-0.878D-02 0.946D-01 0.145D+00-0.349D+00-0.508D+00
 Coeff:      0.612D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=2.82D-06 DE=-1.53D-10 OVMax= 2.03D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.03D-09    CP:  1.00D+00  1.48D+00  2.06D+00
 E= -2905.10961381846     Delta-E=        0.000000000151 Rises=F Damp=F
 DIIS: error= 7.67D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10961381861     IErMin=20 ErrMin= 7.67D-09
 ErrMax= 7.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-14 BMatP= 3.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-04-0.187D-05 0.489D-04-0.181D-03-0.838D-05 0.227D-03
 Coeff-Com:  0.143D-03-0.284D-03-0.390D-02-0.127D-03 0.597D-02 0.462D-02
 Coeff-Com: -0.111D-01-0.593D-01 0.920D-01 0.252D+00-0.192D+00-0.391D+00
 Coeff-Com:  0.183D+00 0.112D+01
 Coeff:      0.233D-04-0.187D-05 0.489D-04-0.181D-03-0.838D-05 0.227D-03
 Coeff:      0.143D-03-0.284D-03-0.390D-02-0.127D-03 0.597D-02 0.462D-02
 Coeff:     -0.111D-01-0.593D-01 0.920D-01 0.252D+00-0.192D+00-0.391D+00
 Coeff:      0.183D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.96D-09 MaxDP=1.96D-06 DE= 1.51D-10 OVMax= 7.81D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.61D-09    CP:  1.00D+00  1.32D+00  2.54D+00  1.56D+00
 E= -2905.10961381844     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 2.50D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2905.10961381861     IErMin=20 ErrMin= 2.50D-09
 ErrMax= 2.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 7.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-04 0.213D-06-0.276D-04-0.497D-04 0.530D-04 0.196D-03
 Coeff-Com:  0.317D-03-0.187D-02-0.122D-02 0.212D-02 0.505D-02 0.664D-03
 Coeff-Com: -0.251D-01-0.158D-01 0.108D+00 0.764D-01-0.185D+00-0.208D+00
 Coeff-Com:  0.167D+00 0.108D+01
 Coeff:      0.229D-04 0.213D-06-0.276D-04-0.497D-04 0.530D-04 0.196D-03
 Coeff:      0.317D-03-0.187D-02-0.122D-02 0.212D-02 0.505D-02 0.664D-03
 Coeff:     -0.251D-01-0.158D-01 0.108D+00 0.764D-01-0.185D+00-0.208D+00
 Coeff:      0.167D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.29D-09 MaxDP=6.81D-07 DE= 1.46D-11 OVMax= 2.03D-07

 Error on total polarization charges =  0.01693
 SCF Done:  E(UBHandHLYP) =  -2905.10961382     A.U. after   25 cycles
            NFock= 25  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900720019267D+03 PE=-1.119420821506D+04 EE= 3.228430411828D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Aug  5 13:02:49 2021, MaxMem=  4294967296 cpu:     11662.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13838159D+03


 **** Warning!!: The largest beta MO coefficient is  0.13957595D+03

 Leave Link  801 at Thu Aug  5 13:02:49 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 13:02:50 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 13:02:51 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 13:17:30 2021, MaxMem=  4294967296 cpu:     14013.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.55D+01 4.89D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.70D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.10D-03 7.97D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.21D-05 7.73D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.93D-07 6.67D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-09 4.75D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.50D-11 4.59D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.31D-13 4.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.42D-14 5.71D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D-15 1.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.00D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 14:41:33 2021, MaxMem=  4294967296 cpu:     80613.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Aug  5 14:41:52 2021, MaxMem=  4294967296 cpu:       302.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 14:41:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 14:51:47 2021, MaxMem=  4294967296 cpu:      9514.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.10479083D+00-3.12304634D+00-7.92262168D-01
 Polarizability= 2.40506325D+02 1.91557219D+00 2.13830385D+02
                -2.51222648D+00 2.72889677D+00 1.95456827D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011018    0.000073910   -0.000033287
      2        6           0.000018668   -0.000070480   -0.000001759
      3        6           0.000020236   -0.000041168   -0.000019787
      4        1           0.000002661    0.000012167   -0.000004166
      5        1           0.000001419   -0.000016696   -0.000013535
      6        1           0.000010966   -0.000000400   -0.000022374
      7        6           0.000041433   -0.000021050   -0.000016152
      8        1          -0.000055718   -0.000186702   -0.000030657
      9        1          -0.000005496    0.000013410    0.000026381
     10        1           0.000002925    0.000006685    0.000030153
     11        6          -0.000033360    0.000133315   -0.000138535
     12        8          -0.000045928   -0.000088070    0.000037818
     13        7          -0.000214927    0.000128840   -0.000018038
     14        1           0.000136274   -0.000062452    0.000049538
     15        1           0.000037227   -0.000049735   -0.000083594
     16       29          -0.000201822   -0.000137220   -0.000194461
     17        1           0.000000185   -0.000011944   -0.000042666
     18        1          -0.000051478    0.000054225    0.000000957
     19        1          -0.000036450   -0.000066347    0.000020729
     20        6          -0.000004104    0.000022534   -0.000027866
     21        6          -0.000130854   -0.000034680   -0.000007053
     22        1          -0.000067092   -0.000077136    0.000024913
     23        6           0.000009348    0.000324577   -0.000131748
     24        1          -0.000020327   -0.000061683    0.000019974
     25        8          -0.000007395    0.000049913    0.000023060
     26        6          -0.000099320   -0.000085143    0.000096942
     27        1           0.000033163   -0.000017665    0.000050401
     28        7           0.000073921   -0.000003328    0.000334027
     29        6          -0.000324319    0.000037587    0.000218724
     30        8           0.000426142    0.000083317    0.000147414
     31        1           0.000018293    0.000000577    0.000062744
     32        1          -0.000003721    0.000025648   -0.000003168
     33       17           0.000110090    0.000006721   -0.000037997
     34        1          -0.000006891    0.000076280    0.000011740
     35        1          -0.000065833   -0.000037002    0.000055622
     36        8          -0.000020771    0.000035097   -0.000037290
     37        1           0.000018510   -0.000028701   -0.000000299
     38        1           0.000179505   -0.000000561   -0.000000189
     39        1           0.000093195   -0.000037147   -0.000221132
     40        1           0.000150630    0.000050507   -0.000125382
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000426142 RMS     0.000098383
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 14:51:48 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000520368 RMS     0.000092718
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .92718D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.39D-04 DEPred=-5.35D-04 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 4.20D-01 DXNew= 5.0454D-01 1.2600D+00
 Trust test= 1.01D+00 RLast= 4.20D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---    0.00070   0.00152   0.00201   0.00209   0.00250
     Eigenvalues ---    0.00307   0.00326   0.00341   0.00402   0.00601
     Eigenvalues ---    0.00772   0.01077   0.01194   0.01943   0.01946
     Eigenvalues ---    0.01982   0.02256   0.02895   0.03301   0.03425
     Eigenvalues ---    0.03529   0.03776   0.03869   0.03981   0.04116
     Eigenvalues ---    0.04317   0.04491   0.04535   0.04561   0.04613
     Eigenvalues ---    0.04659   0.04673   0.04768   0.04772   0.04826
     Eigenvalues ---    0.04869   0.04917   0.04933   0.04981   0.05009
     Eigenvalues ---    0.05151   0.05277   0.05688   0.05782   0.05962
     Eigenvalues ---    0.06239   0.07244   0.08059   0.08466   0.09501
     Eigenvalues ---    0.10330   0.12583   0.12659   0.12901   0.12972
     Eigenvalues ---    0.13450   0.13631   0.13784   0.14124   0.14373
     Eigenvalues ---    0.15141   0.15284   0.15541   0.15629   0.16066
     Eigenvalues ---    0.16118   0.17234   0.17425   0.18394   0.19175
     Eigenvalues ---    0.19544   0.20089   0.20655   0.21440   0.24826
     Eigenvalues ---    0.25446   0.26325   0.27348   0.28237   0.30581
     Eigenvalues ---    0.30719   0.31295   0.31723   0.31859   0.33865
     Eigenvalues ---    0.34293   0.34860   0.34876   0.35008   0.35065
     Eigenvalues ---    0.35197   0.35232   0.35307   0.35366   0.35493
     Eigenvalues ---    0.35527   0.35692   0.35785   0.36129   0.36172
     Eigenvalues ---    0.36245   0.36356   0.38500   0.46863   0.47098
     Eigenvalues ---    0.47656   0.47770   0.48702   0.50174   0.54980
     Eigenvalues ---    0.55031   0.77370   0.81229   0.89138
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.01036170D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.39D-04 SmlDif=  1.00D-05
 RMS Error=  0.7414549691D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.23937   -0.23937
 Iteration  1 RMS(Cart)=  0.05648126 RMS(Int)=  0.00056514
 Iteration  2 RMS(Cart)=  0.00148395 RMS(Int)=  0.00016165
 Iteration  3 RMS(Cart)=  0.00000078 RMS(Int)=  0.00016165
 ITry= 1 IFail=0 DXMaxC= 2.59D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91538   0.00009   0.00059   0.00020   0.00080   2.91617
    R2        2.86317   0.00005  -0.00029  -0.00003  -0.00032   2.86286
    R3        2.78591   0.00015  -0.00010  -0.00047  -0.00057   2.78534
    R4        2.05379  -0.00002  -0.00034  -0.00010  -0.00044   2.05335
    R5        2.88135  -0.00002   0.00001  -0.00011  -0.00010   2.88125
    R6        2.88283   0.00017  -0.00014   0.00036   0.00022   2.88305
    R7        2.05584   0.00003  -0.00009   0.00009  -0.00001   2.05583
    R8        2.05250   0.00002  -0.00005   0.00008   0.00003   2.05253
    R9        2.05113   0.00000   0.00002  -0.00003  -0.00001   2.05112
   R10        2.04684   0.00001   0.00001   0.00007   0.00007   2.04691
   R11        2.05380  -0.00002   0.00005  -0.00010  -0.00005   2.05375
   R12        2.05252  -0.00003   0.00012   0.00000   0.00011   2.05264
   R13        2.04986   0.00001  -0.00004   0.00006   0.00002   2.04989
   R14        2.28091  -0.00005   0.00008   0.00019   0.00027   2.28118
   R15        2.47076   0.00002  -0.00011  -0.00003  -0.00013   2.47062
   R16        1.90538  -0.00004   0.00006  -0.00006  -0.00001   1.90538
   R17        1.90909   0.00002  -0.00018   0.00034   0.00016   1.90925
   R18        3.82480   0.00011   0.00023  -0.00077  -0.00054   3.82426
   R19        3.84220   0.00006   0.00011   0.00096   0.00082   3.84303
   R20        3.91140   0.00008  -0.01102   0.00795  -0.00316   3.90824
   R21        4.32177  -0.00002  -0.00036   0.00061   0.00025   4.32202
   R22        2.05121  -0.00002   0.00004  -0.00021  -0.00017   2.05104
   R23        2.05210   0.00000  -0.00009   0.00008  -0.00002   2.05208
   R24        2.05347  -0.00004  -0.00004  -0.00014  -0.00018   2.05329
   R25        2.87980  -0.00006  -0.00011   0.00007  -0.00004   2.87976
   R26        2.04996   0.00001   0.00007  -0.00008   0.00000   2.04996
   R27        2.88254   0.00002   0.00001  -0.00024  -0.00023   2.88230
   R28        2.90479  -0.00017   0.00081   0.00002   0.00084   2.90563
   R29        2.05499  -0.00002   0.00004  -0.00021  -0.00017   2.05482
   R30        2.05213   0.00006  -0.00012   0.00058   0.00046   2.05260
   R31        2.04960  -0.00001  -0.00013   0.00007  -0.00006   2.04955
   R32        2.45161   0.00000  -0.00012   0.00023   0.00011   2.45172
   R33        1.81632   0.00002   0.00001  -0.00002  -0.00001   1.81631
   R34        2.78251  -0.00020   0.00021  -0.00003   0.00017   2.78268
   R35        2.85310   0.00004   0.00054  -0.00096  -0.00014   2.85296
   R36        2.05511   0.00007   0.00020  -0.00045  -0.00025   2.05485
   R37        1.90382  -0.00004   0.00001   0.00000   0.00001   1.90383
   R38        1.90799   0.00011  -0.00008   0.00020   0.00011   1.90810
   R39        2.29710  -0.00027   0.00006  -0.00038  -0.00011   2.29699
   R40        1.81488   0.00001   0.00003  -0.00002   0.00001   1.81488
    A1        2.02502  -0.00010  -0.00196  -0.00097  -0.00293   2.02209
    A2        1.96074   0.00005   0.00028  -0.00036  -0.00009   1.96064
    A3        1.89581   0.00001  -0.00093   0.00085  -0.00008   1.89573
    A4        1.88124   0.00012   0.00027  -0.00133  -0.00107   1.88017
    A5        1.82566   0.00000   0.00160   0.00192   0.00352   1.82918
    A6        1.86441  -0.00009   0.00107   0.00016   0.00123   1.86564
    A7        1.97334  -0.00011  -0.00019  -0.00068  -0.00086   1.97247
    A8        1.96777   0.00023   0.00032   0.00058   0.00089   1.96867
    A9        1.81290  -0.00005   0.00004  -0.00026  -0.00021   1.81268
   A10        1.94999  -0.00014  -0.00016  -0.00069  -0.00085   1.94914
   A11        1.86585   0.00006   0.00011   0.00025   0.00037   1.86622
   A12        1.88342   0.00001  -0.00012   0.00092   0.00080   1.88422
   A13        1.94091  -0.00001   0.00034  -0.00049  -0.00015   1.94076
   A14        1.90815   0.00000  -0.00026   0.00034   0.00008   1.90823
   A15        1.95294   0.00000   0.00002  -0.00007  -0.00006   1.95288
   A16        1.88195   0.00001   0.00002   0.00019   0.00021   1.88216
   A17        1.89139   0.00000   0.00001  -0.00009  -0.00008   1.89130
   A18        1.88638   0.00000  -0.00014   0.00015   0.00001   1.88639
   A19        1.96490   0.00029  -0.00072   0.00248   0.00176   1.96666
   A20        1.94326  -0.00006   0.00031  -0.00050  -0.00019   1.94307
   A21        1.91642  -0.00007  -0.00003  -0.00073  -0.00076   1.91566
   A22        1.88698  -0.00009   0.00065  -0.00054   0.00010   1.88708
   A23        1.86961  -0.00011  -0.00010  -0.00052  -0.00062   1.86900
   A24        1.87922   0.00003  -0.00009  -0.00030  -0.00039   1.87883
   A25        2.14729  -0.00003   0.00041  -0.00016   0.00025   2.14754
   A26        1.99268   0.00003  -0.00050   0.00008  -0.00043   1.99225
   A27        2.14236   0.00000   0.00015   0.00016   0.00030   2.14266
   A28        1.89962  -0.00007  -0.00041   0.00266   0.00208   1.90170
   A29        1.92306   0.00002   0.00031  -0.00072  -0.00036   1.92270
   A30        1.98973   0.00019  -0.00011  -0.00005  -0.00026   1.98947
   A31        1.85575   0.00004   0.00027  -0.00030   0.00006   1.85580
   A32        1.91855  -0.00006   0.00075   0.00299   0.00379   1.92234
   A33        1.87245  -0.00014  -0.00077  -0.00467  -0.00538   1.86707
   A34        1.57849  -0.00001  -0.00350   0.00279  -0.00099   1.57750
   A35        1.65445   0.00016   0.00129   0.00390   0.00461   1.65907
   A36        1.39248  -0.00002   0.00190   0.00068   0.00284   1.39532
   A37        1.67016  -0.00009   0.00407  -0.00496   0.00082   1.67097
   A38        2.79515  -0.00016  -0.01129  -0.01800  -0.02958   2.76557
   A39        1.88878   0.00002   0.00013  -0.00042  -0.00029   1.88849
   A40        1.94442   0.00002   0.00033  -0.00056  -0.00023   1.94419
   A41        1.88535   0.00000  -0.00006   0.00041   0.00035   1.88570
   A42        1.95315  -0.00010   0.00116  -0.00149  -0.00032   1.95283
   A43        1.87386   0.00005  -0.00093   0.00139   0.00046   1.87432
   A44        1.91565   0.00001  -0.00071   0.00078   0.00007   1.91572
   A45        1.88398   0.00001  -0.00041   0.00064   0.00022   1.88420
   A46        1.88705   0.00004   0.00106  -0.00084   0.00022   1.88727
   A47        1.83814   0.00006  -0.00030   0.00164   0.00135   1.83948
   A48        1.94851  -0.00001  -0.00122   0.00112  -0.00010   1.94841
   A49        1.93157  -0.00007   0.00162  -0.00291  -0.00129   1.93029
   A50        1.96874  -0.00002  -0.00070   0.00045  -0.00026   1.96848
   A51        1.95845   0.00008  -0.00161   0.00314   0.00153   1.95998
   A52        1.95993  -0.00001   0.00089  -0.00116  -0.00027   1.95966
   A53        1.91193   0.00000   0.00042  -0.00038   0.00004   1.91197
   A54        1.88783  -0.00005  -0.00067  -0.00044  -0.00110   1.88672
   A55        1.86450  -0.00002   0.00080  -0.00111  -0.00030   1.86420
   A56        1.87702   0.00000   0.00023  -0.00019   0.00005   1.87706
   A57        1.93258   0.00005   0.00021   0.00082   0.00103   1.93361
   A58        2.01420  -0.00052  -0.00085  -0.00393  -0.00477   2.00943
   A59        1.98347   0.00029  -0.00341   0.00174  -0.00159   1.98187
   A60        1.88744   0.00009   0.00177  -0.00303  -0.00128   1.88616
   A61        1.87158   0.00013  -0.00025   0.00352   0.00310   1.87468
   A62        1.87487   0.00016   0.00209   0.00151   0.00364   1.87851
   A63        1.81962  -0.00012   0.00122   0.00059   0.00182   1.82145
   A64        1.97598  -0.00006  -0.00069   0.00543   0.00403   1.98001
   A65        1.90206   0.00015   0.00299  -0.00161   0.00160   1.90366
   A66        1.85402   0.00004  -0.00461   0.00121  -0.00320   1.85082
   A67        1.93456  -0.00002   0.00183  -0.00179   0.00027   1.93483
   A68        1.93419  -0.00002  -0.00025  -0.00061  -0.00076   1.93343
   A69        1.85762  -0.00009   0.00067  -0.00304  -0.00245   1.85517
   A70        2.00839  -0.00001  -0.00061  -0.00205  -0.00263   2.00576
   A71        2.14158   0.00007   0.00014   0.00013   0.00030   2.14188
   A72        2.13257  -0.00006   0.00054   0.00191   0.00239   2.13495
   A73        1.99947   0.00005   0.00122   0.00048   0.00114   2.00061
   A74        1.91924  -0.00002   0.00025  -0.00014   0.00010   1.91935
   A75        2.97097  -0.00003  -0.00160   0.00347   0.00185   2.97282
   A76        3.07472  -0.00011  -0.01328  -0.00640  -0.01973   3.05499
    D1       -1.35769   0.00007  -0.00025  -0.00388  -0.00413  -1.36182
    D2        0.87519  -0.00001  -0.00036  -0.00492  -0.00528   0.86991
    D3        2.90944   0.00008  -0.00032  -0.00371  -0.00403   2.90541
    D4        2.75037  -0.00006   0.00077  -0.00089  -0.00013   2.75024
    D5       -1.29994  -0.00014   0.00066  -0.00194  -0.00128  -1.30122
    D6        0.73431  -0.00004   0.00070  -0.00072  -0.00002   0.73428
    D7        0.69177   0.00002  -0.00012  -0.00142  -0.00154   0.69023
    D8        2.92465  -0.00007  -0.00023  -0.00247  -0.00269   2.92196
    D9       -1.32428   0.00003  -0.00019  -0.00125  -0.00144  -1.32572
   D10       -2.40024   0.00001   0.01529   0.01157   0.02686  -2.37338
   D11        0.78490  -0.00002   0.01390   0.00953   0.02342   0.80831
   D12       -0.18480   0.00010   0.01439   0.00920   0.02359  -0.16122
   D13        3.00033   0.00007   0.01299   0.00716   0.02015   3.02048
   D14        1.79498   0.00006   0.01645   0.00970   0.02615   1.82113
   D15       -1.30308   0.00003   0.01505   0.00766   0.02272  -1.28036
   D16       -1.37960  -0.00005  -0.00509   0.00763   0.00249  -1.37712
   D17        0.64889  -0.00002  -0.00484   0.00840   0.00356   0.65244
   D18        2.75508  -0.00005  -0.00568   0.00179  -0.00383   2.75125
   D19        2.65118  -0.00004  -0.00294   0.01023   0.00724   2.65842
   D20       -1.60351  -0.00002  -0.00269   0.01100   0.00831  -1.59521
   D21        0.50268  -0.00005  -0.00353   0.00439   0.00092   0.50360
   D22        0.69748  -0.00006  -0.00539   0.00857   0.00312   0.70061
   D23        2.72597  -0.00004  -0.00514   0.00934   0.00419   2.73017
   D24       -1.45102  -0.00007  -0.00598   0.00273  -0.00320  -1.45421
   D25       -0.90398   0.00006  -0.00170  -0.00092  -0.00261  -0.90659
   D26       -2.98011   0.00006  -0.00176  -0.00107  -0.00283  -2.98294
   D27        1.21393   0.00006  -0.00143  -0.00143  -0.00286   1.21107
   D28        3.13709  -0.00005  -0.00184  -0.00054  -0.00238   3.13470
   D29        1.06095  -0.00005  -0.00191  -0.00069  -0.00260   1.05835
   D30       -1.02819  -0.00006  -0.00158  -0.00106  -0.00263  -1.03082
   D31        1.08024  -0.00002  -0.00167  -0.00142  -0.00310   1.07714
   D32       -0.99589  -0.00003  -0.00174  -0.00158  -0.00332  -0.99921
   D33       -3.08504  -0.00003  -0.00141  -0.00194  -0.00335  -3.08838
   D34        0.91956   0.00006   0.00040   0.00376   0.00417   0.92372
   D35       -1.20280   0.00001  -0.00015   0.00306   0.00291  -1.19989
   D36        3.00086   0.00006  -0.00021   0.00422   0.00401   3.00486
   D37       -3.11856  -0.00001   0.00028   0.00273   0.00301  -3.11555
   D38        1.04227  -0.00005  -0.00027   0.00202   0.00175   1.04402
   D39       -1.03726   0.00000  -0.00033   0.00318   0.00285  -1.03441
   D40       -1.07228  -0.00001   0.00025   0.00320   0.00346  -1.06882
   D41        3.08855  -0.00006  -0.00030   0.00250   0.00220   3.09075
   D42        1.00902   0.00000  -0.00036   0.00366   0.00330   1.01232
   D43        3.09076   0.00003   0.00235   0.00199   0.00433   3.09509
   D44       -0.00743   0.00000   0.00095  -0.00004   0.00091  -0.00653
   D45       -2.09741  -0.00018  -0.01607  -0.03250  -0.04889  -2.14630
   D46        1.37872  -0.00005  -0.00352  -0.01562  -0.01916   1.35957
   D47        2.04761  -0.00018  -0.01603  -0.03820  -0.05431   1.99329
   D48       -0.75944  -0.00005  -0.00347  -0.02132  -0.02458  -0.78403
   D49        0.03682  -0.00013  -0.01631  -0.03682  -0.05338  -0.01656
   D50       -2.77023   0.00000  -0.00375  -0.01994  -0.02365  -2.79388
   D51       -2.31041   0.00001  -0.00878  -0.00182  -0.01032  -2.32074
   D52        1.80243  -0.00005  -0.01671  -0.00304  -0.01958   1.78285
   D53       -0.23071  -0.00005  -0.01518   0.00112  -0.01391  -0.24462
   D54        1.76863  -0.00002  -0.00972  -0.00738  -0.01716   1.75147
   D55       -0.40172  -0.00009  -0.01765  -0.00860  -0.02642  -0.42813
   D56       -2.43486  -0.00008  -0.01612  -0.00444  -0.02075  -2.45560
   D57       -0.22691   0.00002  -0.01172  -0.00578  -0.01734  -0.24425
   D58       -2.39725  -0.00004  -0.01965  -0.00699  -0.02660  -2.42385
   D59        1.85279  -0.00004  -0.01812  -0.00284  -0.02093   1.83186
   D60       -0.26887   0.00015   0.00479   0.03105   0.03595  -0.23292
   D61       -2.43034   0.00010   0.00070   0.03076   0.03155  -2.39879
   D62        1.85775   0.00011   0.00081   0.03443   0.03526   1.89300
   D63        2.53199   0.00001  -0.00894   0.01351   0.00462   2.53661
   D64        0.37052  -0.00003  -0.01303   0.01322   0.00021   0.37074
   D65       -1.62457  -0.00003  -0.01292   0.01689   0.00392  -1.62065
   D66       -3.04454  -0.00025  -0.01174  -0.02771  -0.03960  -3.08414
   D67        0.16392  -0.00013   0.00154  -0.02130  -0.01987   0.14405
   D68       -1.20305   0.00007  -0.02939  -0.02178  -0.05033  -1.25339
   D69       -1.03793  -0.00004  -0.01233   0.00232  -0.01001  -1.04793
   D70       -3.10959  -0.00009  -0.01266   0.00230  -0.01036  -3.11995
   D71        0.96517   0.00000  -0.01206   0.00310  -0.00896   0.95622
   D72        3.12806  -0.00001  -0.01355   0.00431  -0.00924   3.11881
   D73        1.05639  -0.00006  -0.01388   0.00429  -0.00959   1.04680
   D74       -1.15203   0.00003  -0.01328   0.00509  -0.00819  -1.16022
   D75        1.04947  -0.00002  -0.01266   0.00300  -0.00966   1.03980
   D76       -1.02220  -0.00007  -0.01299   0.00297  -0.01001  -1.03221
   D77        3.05257   0.00002  -0.01239   0.00377  -0.00861   3.04395
   D78       -3.09367  -0.00002  -0.00636  -0.00451  -0.01088  -3.10455
   D79        1.05850   0.00000  -0.00495  -0.00541  -0.01036   1.04814
   D80       -1.02588   0.00001  -0.00609  -0.00418  -0.01027  -1.03616
   D81       -1.02383   0.00001  -0.00692  -0.00361  -0.01052  -1.03436
   D82        3.12834   0.00003  -0.00550  -0.00450  -0.01001   3.11833
   D83        1.04395   0.00004  -0.00664  -0.00328  -0.00992   1.03404
   D84        1.16415  -0.00012  -0.00627  -0.00625  -0.01252   1.15163
   D85       -0.96686  -0.00010  -0.00486  -0.00715  -0.01200  -0.97886
   D86       -3.05124  -0.00009  -0.00599  -0.00592  -0.01192  -3.06316
   D87       -3.14034  -0.00001   0.00223   0.00697   0.00924  -3.13110
   D88       -0.96793  -0.00002  -0.00192   0.01006   0.00810  -0.95982
   D89        1.04333   0.00006  -0.00121   0.00984   0.00863   1.05195
   D90        1.11115  -0.00002   0.00208   0.00674   0.00886   1.12001
   D91       -2.99962  -0.00003  -0.00207   0.00983   0.00772  -2.99190
   D92       -0.98837   0.00005  -0.00135   0.00961   0.00825  -0.98012
   D93       -1.08598   0.00007   0.00295   0.00720   0.01020  -1.07579
   D94        1.08643   0.00006  -0.00119   0.01029   0.00906   1.09549
   D95        3.09768   0.00014  -0.00048   0.01007   0.00959   3.10727
   D96        3.09249  -0.00001   0.00106  -0.00099   0.00004   3.09253
   D97       -0.01123  -0.00006  -0.00090  -0.00068  -0.00155  -0.01278
   D98        2.54544  -0.00001  -0.01506  -0.03207  -0.04717   2.49827
   D99       -1.59418   0.00013  -0.01029  -0.03156  -0.04191  -1.63609
   D100       0.46436  -0.00001  -0.00847  -0.03686  -0.04526   0.41910
   D101       0.31582  -0.00011  -0.00958  -0.03438  -0.04401   0.27181
   D102       2.45938   0.00002  -0.00481  -0.03388  -0.03874   2.42064
   D103      -1.76526  -0.00011  -0.00298  -0.03918  -0.04210  -1.80735
   D104      -1.63138  -0.00011  -0.01181  -0.03737  -0.04922  -1.68060
   D105       0.51218   0.00003  -0.00704  -0.03687  -0.04395   0.46823
   D106       2.57073  -0.00010  -0.00522  -0.04216  -0.04730   2.52342
   D107       0.73455   0.00031   0.01329   0.02036   0.03366   0.76821
   D108      -2.44470   0.00036   0.01523   0.02002   0.03518  -2.40951
   D109       2.98195  -0.00005   0.00933   0.01933   0.02866   3.01061
   D110      -0.19729   0.00000   0.01127   0.01898   0.03018  -0.16711
   D111      -1.31645   0.00012   0.01213   0.02275   0.03488  -1.28157
   D112       1.78749   0.00017   0.01407   0.02241   0.03641   1.82390
   D113       3.07968   0.00015  -0.00574   0.00615   0.00045   3.08013
   D114      -0.02138   0.00010  -0.00781   0.00656  -0.00114  -0.02252
         Item               Value     Threshold  Converged?
 Maximum Force            0.000520     0.000450     NO 
 RMS     Force            0.000093     0.000300     YES
 Maximum Displacement     0.259379     0.001800     NO 
 RMS     Displacement     0.056658     0.001200     NO 
 Predicted change in Energy=-6.201549D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 14:51:48 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.728274    0.214597    0.099890
      2          6           0       -3.933698   -0.683044    0.449992
      3          6           0       -5.193841   -0.318714   -0.327176
      4          1           0       -5.417698    0.740386   -0.238181
      5          1           0       -6.036682   -0.871691    0.075248
      6          1           0       -5.103941   -0.561299   -1.379006
      7          6           0       -3.614372   -2.170858    0.340325
      8          1           0       -2.732973   -2.453403    0.909915
      9          1           0       -3.457759   -2.466202   -0.693161
     10          1           0       -4.443819   -2.753414    0.726765
     11          6           0       -2.021224   -0.106368   -1.200941
     12          8           0       -0.819129   -0.142052   -1.305366
     13          7           0       -1.714092    0.232762    1.169281
     14          1           0       -2.021577    0.853582    1.901857
     15          1           0       -1.633378   -0.683043    1.588275
     16         29           0        0.135704    0.759721    0.540014
     17          1           0        4.612575   -1.335886    0.184875
     18          1           0        5.427181    0.992960   -0.020156
     19          1           0        4.504969    1.198084   -1.504884
     20          6           0        5.000631    0.468709   -0.870112
     21          6           0        4.049394   -0.634496   -0.422491
     22          1           0        2.920467   -0.744809   -2.288148
     23          6           0        3.470357   -1.394451   -1.611427
     24          1           0        2.808438   -2.198651   -1.303323
     25          8           0        2.763084   -2.152196    1.617373
     26          6           0        2.964183   -0.068382    0.508109
     27          1           0        5.815388    0.040052   -1.443865
     28          7           0        2.055743    0.909962   -0.113118
     29          6           0        2.109288   -1.131548    1.154709
     30          8           0        0.904298   -1.017583    1.266446
     31          1           0        2.168608   -2.769109    2.053059
     32          1           0        4.276358   -1.836652   -2.186859
     33         17           0       -0.315423    2.999727    0.441293
     34          1           0       -4.130699   -0.458488    1.496076
     35          1           0       -3.079438    1.235905   -0.019629
     36          8           0       -2.825404   -0.295450   -2.214267
     37          1           0       -2.315502   -0.452858   -3.012755
     38          1           0        3.458429    0.424332    1.341986
     39          1           0        2.382780    1.850542    0.039662
     40          1           0        2.020930    0.781212   -1.113996
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543172   0.000000
     3  C    2.558482   1.524693   0.000000
     4  H    2.761114   2.168408   1.086151   0.000000
     5  H    3.482268   2.144426   1.085407   1.755041   0.000000
     6  H    2.903953   2.174747   1.083180   1.759065   1.755336
     7  C    2.556046   1.525642   2.524028   3.473039   2.761464
     8  H    2.788259   2.188022   3.484705   4.327374   3.756724
     9  H    2.889249   2.170938   2.785612   3.785575   3.127901
    10  H    3.484990   2.150176   2.757007   3.753159   2.550013
    11  C    1.514959   2.591466   3.297584   3.630418   4.282322
    12  O    2.397244   3.615867   4.486220   4.802543   5.446221
    13  N    1.473937   2.506537   3.827814   3.994412   4.593637
    14  H    2.038334   2.850498   4.050448   4.015747   4.736469
    15  H    2.054225   2.566546   4.059382   4.436572   4.659820
    16  Cu   2.948429   4.318530   5.506277   5.607694   6.401238
    17  H    7.503285   8.575271   9.872317  10.251647  10.659933
    18  H    8.193394   9.521349  10.706114  10.850011  11.614912
    19  H    7.474112   8.864045   9.887093  10.013659  10.858508
    20  C    7.793679   9.104474  10.239242  10.441012  11.158523
    21  C    6.850592   8.030775   9.249119   9.568182  10.101135
    22  H    6.207372   7.381112   8.358767   8.713965   9.264570
    23  C    6.628776   7.718522   8.824673   9.243423   9.669640
    24  H    6.200641   7.129347   8.277893   8.800102   9.049720
    25  O    6.169236   6.954716   8.393783   8.873292   9.025172
    26  C    5.714086   6.925456   8.204494   8.453815   9.047001
    27  H    8.683767   9.957623  11.071533  11.319292  11.983762
    28  N    4.838980   6.223196   7.356082   7.476411   8.288372
    29  C    5.130960   6.100447   7.496158   7.880343   8.221288
    30  O    4.009326   4.917796   6.341558   6.732162   7.043965
    31  H    6.057790   6.645271   8.116380   8.667086   8.650937
    32  H    7.648641   8.699932   9.769710  10.218278  10.602220
    33  Cl   3.700724   5.162828   5.949921   5.621345   6.917707
    34  H    2.090257   1.087900   2.115196   2.470084   2.412936
    35  H    1.086588   2.152364   2.642372   2.400160   3.632665
    36  O    2.371689   2.911499   3.028391   3.420214   3.985755
    37  H    3.210053   3.829121   3.938930   4.329632   4.853696
    38  H    6.313643   7.527648   8.843077   9.021223   9.666511
    39  H    5.366825   6.818014   7.889577   7.883977   8.848680
    40  H    4.934523   6.328326   7.340426   7.490121   8.310927
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786681   0.000000
     8  H    3.800093   1.086798   0.000000
     9  H    2.609398   1.086209   1.759355   0.000000
    10  H    3.110531   1.084753   1.746581   1.752426   0.000000
    11  C    3.121188   3.029149   3.235874   2.808967   4.073312
    12  O    4.305903   3.825929   3.729962   3.569151   4.907866
    13  N    4.314554   3.174212   2.884593   3.713957   4.069948
    14  H    4.718784   3.758007   3.525079   4.451708   4.500946
    15  H    4.567755   2.774042   2.191679   3.422422   3.595443
    16  Cu   5.734249   4.763532   4.323228   4.984002   5.774861
    17  H    9.872001   8.270671   7.465360   8.196271   9.182663
    18  H   10.731576   9.585895   8.906771   9.558290  10.584416
    19  H    9.769464   8.982108   8.458867   8.802893  10.033714
    20  C   10.169673   9.091245   8.456705   8.954852  10.105925
    21  C    9.203468   7.853382   7.147323   7.732125   8.828662
    22  H    8.077830   7.186558   6.716270   6.796245   8.207125
    23  C    8.617816   7.389556   6.779369   7.070407   8.363499
    24  H    8.080371   6.629845   5.972484   6.301516   7.551441
    25  O    8.567340   6.504087   5.549582   6.643497   7.286570
    26  C    8.300529   6.908396   6.189293   6.959448   7.882620
    27  H   10.936068   9.848443   9.210433   9.635151  10.852024
    28  N    7.418097   6.468946   5.940591   6.491043   7.507998
    29  C    7.666523   5.873983   5.025407   6.015641   6.764377
    30  O    6.580695   4.754590   3.926632   4.996609   5.648604
    31  H    8.339273   6.060877   5.043010   6.268132   6.744146
    32  H    9.501008   8.292284   7.687725   7.902153   9.239651
    33  Cl   6.238934   6.134183   5.983376   6.406063   7.086874
    34  H    3.037082   2.129452   2.505376   3.045739   2.440608
    35  H    3.029268   3.467240   3.820352   3.781848   4.281741
    36  O    2.441325   3.265818   3.798134   2.725033   4.160592
    37  H    3.233618   3.985189   4.423099   3.277015   4.879171
    38  H    9.038222   7.600188   6.841163   7.767282   8.539444
    39  H    7.992533   7.226886   6.741825   7.299534   8.262625
    40  H    7.255092   6.525826   6.095781   6.382698   7.594404
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207149   0.000000
    13  N    2.413978   2.658067   0.000000
    14  H    3.247901   3.566994   1.008281   0.000000
    15  H    2.874492   3.054314   1.010332   1.615626   0.000000
    16  Cu   2.904027   2.265023   2.023711   2.552898   2.511985
    17  H    6.887633   5.757558   6.592150   7.194009   6.434879
    18  H    7.621123   6.477377   7.279454   7.693995   7.432869
    19  H    6.662220   5.493796   6.838109   7.370236   7.126400
    20  C    7.053127   5.867885   7.021560   7.559321   7.168003
    21  C    6.143070   4.972372   6.041825   6.668857   6.028220
    22  H    5.099994   3.913280   5.864180   6.673440   5.980634
    23  C    5.655539   4.479048   6.103989   6.896242   6.065666
    24  H    5.264387   4.169994   5.699020   6.551210   5.512544
    25  O    5.917593   5.041362   5.092536   5.657615   4.635530
    26  C    5.270349   4.196137   4.734352   5.258360   4.762576
    27  H    7.841744   6.638461   7.972374   8.560006   8.074705
    28  N    4.340270   3.285282   4.039159   4.548389   4.363716
    29  C    4.864279   3.950531   4.059531   4.643599   3.794296
    30  O    3.934081   3.217293   2.903235   3.530687   2.579785
    31  H    5.935773   5.206440   4.986748   5.541155   4.361513
    32  H    6.604957   5.441754   7.171586   7.976148   7.106858
    33  Cl   3.905703   3.629781   3.184703   3.106469   4.076195
    34  H    3.442060   4.349104   2.534682   2.516860   2.509091
    35  H    2.077742   2.942937   2.069775   2.226511   2.891160
    36  O    1.307397   2.207888   3.600336   4.348436   4.003808
    37  H    1.867973   2.291486   4.280326   5.093780   4.657012
    38  H    6.064216   5.062289   5.178948   5.525231   5.216650
    39  H    4.976328   4.003967   4.547264   4.884675   4.994675
    40  H    4.139368   2.992487   4.411864   5.044054   4.774964
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.955812   0.000000
    18  H    5.326155   2.475711   0.000000
    19  H    4.843991   3.047601   1.759820   0.000000
    20  C    5.073525   2.126064   1.085914   1.086556   0.000000
    21  C    4.264648   1.085364   2.169974   2.176574   1.523902
    22  H    4.244646   3.054250   3.800953   2.626592   2.794733
    23  C    4.515425   2.129506   3.472900   2.793388   2.522430
    24  H    4.392421   2.492791   4.323276   3.802191   3.479682
    25  O    4.067319   2.477706   4.435191   4.899697   4.250098
    26  C    2.947383   2.104339   2.733473   2.833744   2.516959
    27  H    6.059085   2.448012   1.756612   1.749846   1.084790
    28  N    2.033643   3.416142   3.373741   2.831737   3.072475
    29  C    2.801746   2.692356   4.111236   4.270821   3.875640
    30  O    2.068151   3.875878   5.114108   5.055124   4.853234
    31  H    4.344496   3.393701   5.391630   5.818605   5.200840
    32  H    5.596606   2.447229   3.745090   3.118810   2.751923
    33  Cl   2.287114   6.568748   6.100619   5.501790   6.032102
    34  H    4.538753   8.884477   9.785640   9.291112   9.478382
    35  H    3.298043   8.113137   8.510087   7.728560   8.160846
    36  O    4.179426   7.884283   8.635929   7.514535   7.977312
    37  H    4.483405   7.681330   8.425864   7.177612   7.678932
    38  H    3.434552   2.401943   2.460641   3.130273   2.696986
    39  H    2.547468   3.891838   3.163449   2.704628   3.096820
    40  H    2.508045   3.589679   3.583834   2.548926   3.005953
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.183419   0.000000
    23  C    1.525249   1.087366   0.000000
    24  H    2.182296   1.759570   1.086187   0.000000
    25  O    2.849394   4.154347   3.391100   2.921418   0.000000
    26  C    1.537591   2.877242   2.550903   2.800641   2.369216
    27  H    2.148711   3.115989   2.754097   3.751439   4.847029
    28  N    2.540808   2.866491   3.091340   3.412713   3.587720
    29  C    2.549241   3.558208   3.094049   2.769377   1.297393
    30  O    3.590388   4.095666   3.874125   3.409455   2.205806
    31  H    3.771242   4.848624   4.124644   3.464117   0.961148
    32  H    2.147018   1.743794   1.084574   1.751133   4.106305
    33  Cl   5.745026   5.651759   6.152608   6.310731   6.115772
    34  H    8.403916   8.007577   8.264905   7.682216   7.099831
    35  H    7.381120   6.713290   7.235496   6.936219   6.949393
    36  O    7.112542   5.763889   6.419332   6.015993   7.025679
    37  H    6.874181   5.293927   6.027146   5.676682   7.079398
    38  H    2.140966   3.851515   3.468539   3.781559   2.682879
    39  H    3.027640   3.527557   3.799856   4.287279   4.319226
    40  H    2.568477   2.125215   2.661162   3.087976   4.076279
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457070   0.000000
    28  N    1.472529   4.081980   0.000000
    29  C    1.509721   4.675512   2.403750   0.000000
    30  O    2.391481   5.708168   2.635232   1.215513   0.000000
    31  H    3.211499   5.780905   4.270904   1.868731   2.298931
    32  H    3.480149   2.538242   4.095780   4.044681   4.895608
    33  Cl   4.491500   7.064017   3.208881   4.843099   4.278711
    34  H    7.173954  10.383470   6.537143   6.285458   5.071145
    35  H    6.205241   9.087158   5.146364   5.822953   4.754193
    36  O    6.401734   8.681553   5.449169   6.033261   5.152428
    37  H    6.357624   8.295526   5.419682   6.116138   5.384941
    38  H    1.087381   3.669318   2.078627   2.067853   2.934009
    39  H    2.059064   4.154700   1.007465   3.195463   3.452107
    40  H    2.059797   3.880212   1.009726   2.968751   3.185755
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.825866   0.000000
    33  Cl   6.484417   7.168137   0.000000
    34  H    6.732791   9.281269   5.256249   0.000000
    35  H    6.919405   8.261066   3.311087   2.504692   0.000000
    36  O    7.019203   7.267123   4.920385   3.936626   2.688125
    37  H    7.150856   6.785986   5.277415   4.860508   3.520557
    38  H    3.516721   4.270106   4.656808   7.641857   6.727284
    39  H    5.043888   4.705150   2.960106   7.062448   5.497009
    40  H    4.759919   3.618176   3.577608   6.796461   5.236233
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960396   0.000000
    38  H    7.256141   7.285020   0.000000
    39  H    6.067178   6.057785   2.210688   0.000000
    40  H    5.084953   4.892122   2.868033   1.614104   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.738299    0.170393   -0.085736
      2          6           0        3.933536   -0.723061   -0.478833
      3          6           0        5.207731   -0.385125    0.287272
      4          1           0        5.435343    0.674945    0.222702
      5          1           0        6.041293   -0.931024   -0.143165
      6          1           0        5.133479   -0.655099    1.333636
      7          6           0        3.608690   -2.211808   -0.403392
      8          1           0        2.716910   -2.475193   -0.965963
      9          1           0        3.467182   -2.533736    0.624318
     10          1           0        4.428971   -2.787639   -0.818419
     11          6           0        2.050583   -0.181757    1.217391
     12          8           0        0.850152   -0.214793    1.340207
     13          7           0        1.707238    0.221456   -1.137779
     14          1           0        2.006011    0.860086   -1.858554
     15          1           0        1.615325   -0.682550   -1.579476
     16         29           0       -0.129638    0.739858   -0.465057
     17          1           0       -4.610509   -1.344283   -0.093285
     18          1           0       -5.410263    0.981948    0.186336
     19          1           0       -4.463415    1.143499    1.660902
     20          6           0       -4.972752    0.433440    1.015150
     21          6           0       -4.034238   -0.661777    0.523246
     22          1           0       -2.876160   -0.826575    2.366889
     23          6           0       -3.439997   -1.455573    1.682189
     24          1           0       -2.787058   -2.254291    1.342305
     25          8           0       -2.788214   -2.130641   -1.576495
     26          6           0       -2.961284   -0.076079   -0.409445
     27          1           0       -5.780324   -0.006607    1.590436
     28          7           0       -2.038219    0.881363    0.222694
     29          6           0       -2.122086   -1.125563   -1.097620
     30          8           0       -0.918492   -1.014094   -1.225722
     31          1           0       -2.203829   -2.738454   -2.037863
     32          1           0       -4.238853   -1.909244    2.258655
     33         17           0        0.334025    2.974410   -0.314454
     34          1           0        4.114876   -0.471744   -1.521657
     35          1           0        3.096350    1.186587    0.055057
     36          8           0        2.869934   -0.401244    2.212266
     37          1           0        2.372106   -0.577468    3.014433
     38          1           0       -3.466380    0.440782   -1.221929
     39          1           0       -2.363026    1.827123    0.100120
     40          1           0       -1.988029    0.725974    1.219128
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5292356      0.1895494      0.1720744
 Leave Link  202 at Thu Aug  5 14:51:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2161.0793238822 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       5.27%
 GePol: Cavity surface area                          =    370.614 Ang**2
 GePol: Cavity volume                                =    401.426 Ang**3
 Leave Link  301 at Thu Aug  5 14:51:48 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.75D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   595   595   595   595   595 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 14:51:50 2021, MaxMem=  4294967296 cpu:        23.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 14:51:50 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001582   -0.002233    0.000912 Ang=  -0.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76206024997    
 Leave Link  401 at Thu Aug  5 14:51:57 2021, MaxMem=  4294967296 cpu:       114.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2730.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.19D-15 for   2117   1095.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2730.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.90D-10 for   2121   2069.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.89D-15 for    608.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.03D-15 for   2492   1036.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    374.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.07D-16 for   2725    555.
 E= -2905.10147007398    
 DIIS: error= 1.46D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10147007398     IErMin= 1 ErrMin= 1.46D-03
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 2.20D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.32D-03 MaxDP=3.59D-01              OVMax= 1.58D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.02D-03    CP:  1.04D+00
 E= -2905.10935927699     Delta-E=       -0.007889203004 Rises=F Damp=F
 DIIS: error= 2.74D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10935927699     IErMin= 2 ErrMin= 2.74D-04
 ErrMax= 2.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-04 BMatP= 2.20D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03
 Coeff-Com: -0.897D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.894D-01 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.11D-04 MaxDP=3.43D-02 DE=-7.89D-03 OVMax= 3.98D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.04D+00  1.08D+00
 E= -2905.10961436838     Delta-E=       -0.000255091391 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10961436838     IErMin= 3 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 5.50D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com: -0.489D-01 0.416D+00 0.633D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.489D-01 0.416D+00 0.633D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.21D-05 MaxDP=1.33D-02 DE=-2.55D-04 OVMax= 1.01D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.81D-05    CP:  1.04D+00  1.08D+00  1.05D+00
 E= -2905.10965045793     Delta-E=       -0.000036089556 Rises=F Damp=F
 DIIS: error= 6.24D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10965045793     IErMin= 4 ErrMin= 6.24D-05
 ErrMax= 6.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.90D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-04-0.570D-01 0.201D+00 0.856D+00
 Coeff:      0.274D-04-0.570D-01 0.201D+00 0.856D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=1.88D-03 DE=-3.61D-05 OVMax= 8.11D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.04D+00  1.09D+00  1.13D+00  9.33D-01
 E= -2905.10965701366     Delta-E=       -0.000006555721 Rises=F Damp=F
 DIIS: error= 5.58D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10965701366     IErMin= 5 ErrMin= 5.58D-05
 ErrMax= 5.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 2.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-02-0.486D-01 0.501D-01 0.370D+00 0.626D+00
 Coeff:      0.272D-02-0.486D-01 0.501D-01 0.370D+00 0.626D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.53D-06 MaxDP=5.94D-04 DE=-6.56D-06 OVMax= 4.82D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.76D-06    CP:  1.04D+00  1.09D+00  1.14D+00  9.31D-01  1.01D+00
 E= -2905.10965836273     Delta-E=       -0.000001349077 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10965836273     IErMin= 6 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 3.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.112D-01-0.178D-01-0.134D-02 0.307D+00 0.722D+00
 Coeff:      0.125D-02-0.112D-01-0.178D-01-0.134D-02 0.307D+00 0.722D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=4.24D-04 DE=-1.35D-06 OVMax= 5.69D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  1.04D+00  1.09D+00  1.15D+00  9.33D-01  1.10D+00
                    CP:  1.27D+00
 E= -2905.10965942963     Delta-E=       -0.000001066895 Rises=F Damp=F
 DIIS: error= 4.64D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10965942963     IErMin= 7 ErrMin= 4.64D-05
 ErrMax= 4.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-07 BMatP= 1.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-03 0.179D-01-0.331D-01-0.181D+00-0.161D+00 0.379D+00
 Coeff-Com:  0.980D+00
 Coeff:     -0.652D-03 0.179D-01-0.331D-01-0.181D+00-0.161D+00 0.379D+00
 Coeff:      0.980D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=8.47D-04 DE=-1.07D-06 OVMax= 8.36D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.04D-06    CP:  1.04D+00  1.09D+00  1.15D+00  9.27D-01  1.25D+00
                    CP:  1.71D+00  1.30D+00
 E= -2905.10966073236     Delta-E=       -0.000001302737 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10966073236     IErMin= 8 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 7.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.792D-03 0.636D-02 0.164D-01 0.210D-01-0.212D+00-0.533D+00
 Coeff-Com: -0.119D+00 0.182D+01
 Coeff:     -0.792D-03 0.636D-02 0.164D-01 0.210D-01-0.212D+00-0.533D+00
 Coeff:     -0.119D+00 0.182D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=9.59D-04 DE=-1.30D-06 OVMax= 1.46D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  1.04D+00  1.09D+00  1.14D+00  9.22D-01  1.32D+00
                    CP:  2.25D+00  1.97D+00  2.46D+00
 E= -2905.10966243606     Delta-E=       -0.000001703700 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10966243606     IErMin= 9 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 4.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-03-0.142D-01 0.361D-01 0.172D+00 0.570D-01-0.574D+00
 Coeff-Com: -0.890D+00 0.733D+00 0.148D+01
 Coeff:      0.304D-03-0.142D-01 0.361D-01 0.172D+00 0.570D-01-0.574D+00
 Coeff:     -0.890D+00 0.733D+00 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.30D-06 MaxDP=1.16D-03 DE=-1.70D-06 OVMax= 1.76D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  1.04D+00  1.09D+00  1.14D+00  9.21D-01  1.36D+00
                    CP:  2.74D+00  2.88D+00  3.00D+00  2.06D+00
 E= -2905.10966362348     Delta-E=       -0.000001187412 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10966362348     IErMin=10 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.591D-03-0.122D-01 0.139D-01 0.948D-01 0.137D+00-0.917D-01
 Coeff-Com: -0.481D+00-0.436D+00 0.896D+00 0.878D+00
 Coeff:      0.591D-03-0.122D-01 0.139D-01 0.948D-01 0.137D+00-0.917D-01
 Coeff:     -0.481D+00-0.436D+00 0.896D+00 0.878D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.61D-06 MaxDP=7.01D-04 DE=-1.19D-06 OVMax= 9.52D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.04D+00  1.09D+00  1.14D+00  9.19D-01  1.36D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  2.81D+00  1.77D+00
 E= -2905.10966387145     Delta-E=       -0.000000247972 Rises=F Damp=F
 DIIS: error= 3.47D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10966387145     IErMin=11 ErrMin= 3.47D-06
 ErrMax= 3.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 8.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03-0.159D-02-0.165D-02 0.152D-02 0.363D-01 0.714D-01
 Coeff-Com: -0.437D-02-0.276D+00 0.358D-01 0.295D+00 0.843D+00
 Coeff:      0.145D-03-0.159D-02-0.165D-02 0.152D-02 0.363D-01 0.714D-01
 Coeff:     -0.437D-02-0.276D+00 0.358D-01 0.295D+00 0.843D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.90D-07 MaxDP=1.60D-04 DE=-2.48D-07 OVMax= 2.03D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.64D-07    CP:  1.04D+00  1.09D+00  1.14D+00  9.16D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.93D+00
                    CP:  1.16D+00
 E= -2905.10966388849     Delta-E=       -0.000000017045 Rises=F Damp=F
 DIIS: error= 3.01D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10966388849     IErMin=12 ErrMin= 3.01D-06
 ErrMax= 3.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.497D-04 0.161D-02-0.322D-02-0.169D-01-0.965D-02 0.426D-01
 Coeff-Com:  0.910D-01-0.335D-01-0.152D+00-0.423D-01 0.357D+00 0.766D+00
 Coeff:     -0.497D-04 0.161D-02-0.322D-02-0.169D-01-0.965D-02 0.426D-01
 Coeff:      0.910D-01-0.335D-01-0.152D+00-0.423D-01 0.357D+00 0.766D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=2.88D-05 DE=-1.70D-08 OVMax= 7.08D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.04D+00  1.09D+00  1.14D+00  9.17D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.20D+00  1.21D+00
 E= -2905.10966389363     Delta-E=       -0.000000005135 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10966389363     IErMin=13 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 4.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-04 0.103D-03 0.108D-02 0.303D-02-0.705D-02-0.315D-01
 Coeff-Com: -0.165D-01 0.817D-01 0.245D-01-0.696D-01-0.297D+00-0.190D+00
 Coeff-Com:  0.150D+01
 Coeff:     -0.292D-04 0.103D-03 0.108D-02 0.303D-02-0.705D-02-0.315D-01
 Coeff:     -0.165D-01 0.817D-01 0.245D-01-0.696D-01-0.297D+00-0.190D+00
 Coeff:      0.150D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.40D-07 MaxDP=3.29D-05 DE=-5.14D-09 OVMax= 7.02D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  1.04D+00  1.09D+00  1.14D+00  9.16D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.28D+00  1.41D+00  1.81D+00
 E= -2905.10966389917     Delta-E=       -0.000000005546 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10966389917     IErMin=14 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-04-0.187D-02 0.372D-02 0.196D-01 0.107D-01-0.465D-01
 Coeff-Com: -0.107D+00 0.402D-01 0.172D+00 0.473D-01-0.420D+00-0.895D+00
 Coeff-Com:  0.417D-01 0.213D+01
 Coeff:      0.567D-04-0.187D-02 0.372D-02 0.196D-01 0.107D-01-0.465D-01
 Coeff:     -0.107D+00 0.402D-01 0.172D+00 0.473D-01-0.420D+00-0.895D+00
 Coeff:      0.417D-01 0.213D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.96D-07 MaxDP=7.77D-05 DE=-5.55D-09 OVMax= 1.44D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.04D+00  1.09D+00  1.14D+00  9.15D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.40D+00  1.75D+00  3.00D+00  2.87D+00
 E= -2905.10966390792     Delta-E=       -0.000000008743 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10966390792     IErMin=15 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-04-0.865D-03 0.902D-03 0.645D-02 0.963D-02 0.142D-02
 Coeff-Com: -0.337D-01-0.390D-01 0.573D-01 0.672D-01 0.565D-02-0.246D+00
 Coeff-Com: -0.978D+00 0.892D+00 0.126D+01
 Coeff:      0.426D-04-0.865D-03 0.902D-03 0.645D-02 0.963D-02 0.142D-02
 Coeff:     -0.337D-01-0.390D-01 0.573D-01 0.672D-01 0.565D-02-0.246D+00
 Coeff:     -0.978D+00 0.892D+00 0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=8.22D-05 DE=-8.74D-09 OVMax= 1.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  1.04D+00  1.09D+00  1.14D+00  9.16D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.47D+00  1.89D+00  3.00D+00  3.00D+00  1.84D+00
 E= -2905.10966391088     Delta-E=       -0.000000002963 Rises=F Damp=F
 DIIS: error= 3.32D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10966391088     IErMin=16 ErrMin= 3.32D-07
 ErrMax= 3.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-11 BMatP= 5.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-05 0.313D-03-0.762D-03-0.370D-02-0.122D-02 0.122D-01
 Coeff-Com:  0.188D-01-0.163D-01-0.312D-01 0.210D-02 0.102D+00 0.180D+00
 Coeff-Com: -0.201D+00-0.381D+00 0.273D+00 0.105D+01
 Coeff:     -0.635D-05 0.313D-03-0.762D-03-0.370D-02-0.122D-02 0.122D-01
 Coeff:      0.188D-01-0.163D-01-0.312D-01 0.210D-02 0.102D+00 0.180D+00
 Coeff:     -0.201D+00-0.381D+00 0.273D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.59D-05 DE=-2.96D-09 OVMax= 3.48D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  1.04D+00  1.09D+00  1.14D+00  9.15D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.49D+00  1.91D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.27D+00
 E= -2905.10966391107     Delta-E=       -0.000000000193 Rises=F Damp=F
 DIIS: error= 8.77D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10966391107     IErMin=17 ErrMin= 8.77D-08
 ErrMax= 8.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 7.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-05 0.193D-03-0.370D-03-0.194D-02-0.151D-02 0.514D-02
 Coeff-Com:  0.904D-02-0.214D-02-0.168D-01-0.480D-02 0.367D-01 0.870D-01
 Coeff-Com:  0.129D-01-0.214D+00-0.113D-01 0.363D+00 0.739D+00
 Coeff:     -0.609D-05 0.193D-03-0.370D-03-0.194D-02-0.151D-02 0.514D-02
 Coeff:      0.904D-02-0.214D-02-0.168D-01-0.480D-02 0.367D-01 0.870D-01
 Coeff:      0.129D-01-0.214D+00-0.113D-01 0.363D+00 0.739D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=5.69D-06 DE=-1.93D-10 OVMax= 3.21D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.04D+00  1.09D+00  1.14D+00  9.15D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.49D+00  1.91D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.28D+00  1.19D+00
 E= -2905.10966391121     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 7.33D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10966391121     IErMin=18 ErrMin= 7.33D-08
 ErrMax= 7.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05-0.372D-05 0.587D-04 0.216D-03-0.435D-03-0.107D-02
 Coeff-Com: -0.189D-02 0.444D-02 0.157D-02-0.312D-02-0.154D-01-0.143D-01
 Coeff-Com:  0.741D-01 0.177D-01-0.964D-01-0.175D+00 0.328D+00 0.882D+00
 Coeff:     -0.109D-05-0.372D-05 0.587D-04 0.216D-03-0.435D-03-0.107D-02
 Coeff:     -0.189D-02 0.444D-02 0.157D-02-0.312D-02-0.154D-01-0.143D-01
 Coeff:      0.741D-01 0.177D-01-0.964D-01-0.175D+00 0.328D+00 0.882D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=2.67D-06 DE=-1.33D-10 OVMax= 1.09D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.40D-09    CP:  1.04D+00  1.09D+00  1.14D+00  9.15D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.49D+00  1.92D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.28D+00  1.30D+00  1.52D+00
 E= -2905.10966391116     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10966391121     IErMin=19 ErrMin= 5.74D-08
 ErrMax= 5.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 5.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-05-0.522D-04 0.116D-03 0.575D-03 0.280D-03-0.165D-02
 Coeff-Com: -0.295D-02 0.182D-02 0.490D-02 0.456D-03-0.142D-01-0.263D-01
 Coeff-Com:  0.165D-01 0.596D-01-0.218D-01-0.138D+00-0.102D+00 0.247D+00
 Coeff-Com:  0.976D+00
 Coeff:      0.132D-05-0.522D-04 0.116D-03 0.575D-03 0.280D-03-0.165D-02
 Coeff:     -0.295D-02 0.182D-02 0.490D-02 0.456D-03-0.142D-01-0.263D-01
 Coeff:      0.165D-01 0.596D-01-0.218D-01-0.138D+00-0.102D+00 0.247D+00
 Coeff:      0.976D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.22D-09 MaxDP=9.08D-07 DE= 4.37D-11 OVMax= 7.49D-07

 Error on total polarization charges =  0.01690
 SCF Done:  E(UBHandHLYP) =  -2905.10966391     A.U. after   19 cycles
            NFock= 19  Conv=0.62D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900718439595D+03 PE=-1.119646799052D+04 EE= 3.229560563135D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Aug  5 15:01:14 2021, MaxMem=  4294967296 cpu:      8859.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13892654D+03


 **** Warning!!: The largest beta MO coefficient is  0.13958755D+03

 Leave Link  801 at Thu Aug  5 15:01:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 15:01:15 2021, MaxMem=  4294967296 cpu:        21.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 15:01:16 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 15:15:50 2021, MaxMem=  4294967296 cpu:     13929.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.55D+01 4.86D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.09D-03 7.64D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.33D-05 8.18D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.91D-07 6.31D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.99D-09 4.81D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.43D-11 4.59D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.23D-13 4.34D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.25D-14 4.89D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.04D-15 1.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 16:37:54 2021, MaxMem=  4294967296 cpu:     78667.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Thu Aug  5 16:38:12 2021, MaxMem=  4294967296 cpu:       297.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 16:38:12 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 16:48:17 2021, MaxMem=  4294967296 cpu:      9665.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.14416785D+00-3.11453616D+00-7.81266988D-01
 Polarizability= 2.40218227D+02 2.19648148D+00 2.13248466D+02
                -2.61448095D+00 3.10172059D+00 1.96332194D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000839   -0.000029420   -0.000013106
      2        6          -0.000001614   -0.000006563   -0.000017125
      3        6           0.000003779   -0.000015212   -0.000011886
      4        1          -0.000000645   -0.000003507   -0.000023675
      5        1          -0.000001620   -0.000003242   -0.000014068
      6        1           0.000006126   -0.000012596   -0.000015443
      7        6          -0.000011965    0.000005166    0.000016070
      8        1          -0.000008586   -0.000040754   -0.000027422
      9        1           0.000004378    0.000003441    0.000011352
     10        1          -0.000001989    0.000000302    0.000008672
     11        6           0.000027542   -0.000006748   -0.000071113
     12        8          -0.000119883    0.000077009    0.000011842
     13        7          -0.000035899    0.000010837   -0.000060164
     14        1           0.000029739    0.000008027    0.000000679
     15        1          -0.000004540    0.000051443    0.000071434
     16       29          -0.000072805    0.000037562    0.000040916
     17        1          -0.000007588    0.000005248    0.000012432
     18        1           0.000040221   -0.000001498   -0.000037413
     19        1          -0.000025529   -0.000006145    0.000061250
     20        6           0.000003792    0.000060656    0.000037186
     21        6          -0.000010227   -0.000051751    0.000005615
     22        1          -0.000012637    0.000000325    0.000023036
     23        6          -0.000128865   -0.000083525   -0.000035411
     24        1           0.000020901    0.000016018    0.000053955
     25        8          -0.000015002    0.000052086    0.000024412
     26        6          -0.000005612    0.000013223    0.000098056
     27        1           0.000001300    0.000002475    0.000005483
     28        7           0.000032856    0.000021169    0.000192006
     29        6           0.000015568   -0.000005415   -0.000090729
     30        8           0.000255728   -0.000050018   -0.000091832
     31        1          -0.000020899   -0.000003935    0.000002703
     32        1           0.000004823   -0.000002182    0.000024873
     33       17           0.000048664   -0.000007654   -0.000063035
     34        1          -0.000010853    0.000025922   -0.000001024
     35        1          -0.000006704   -0.000012953   -0.000006529
     36        8          -0.000015332   -0.000030573   -0.000035176
     37        1           0.000023533   -0.000015648    0.000004879
     38        1          -0.000076533    0.000035318    0.000007749
     39        1           0.000016936   -0.000047243   -0.000034840
     40        1           0.000058604    0.000010355   -0.000064607
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000255728 RMS     0.000047109
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 16:48:17 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000247461 RMS     0.000049369
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49369D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.01D-05 DEPred=-6.20D-05 R= 8.08D-01
 TightC=F SS=  1.41D+00  RLast= 2.32D-01 DXNew= 8.4853D-01 6.9582D-01
 Trust test= 8.08D-01 RLast= 2.32D-01 DXMaxT set to 6.96D-01
 ITU=  1  1  0
     Eigenvalues ---   -0.00005   0.00140   0.00195   0.00209   0.00248
     Eigenvalues ---    0.00299   0.00310   0.00348   0.00373   0.00625
     Eigenvalues ---    0.00732   0.00991   0.01122   0.01942   0.01992
     Eigenvalues ---    0.02025   0.02254   0.02910   0.03295   0.03411
     Eigenvalues ---    0.03454   0.03745   0.03856   0.03981   0.04118
     Eigenvalues ---    0.04346   0.04501   0.04529   0.04570   0.04597
     Eigenvalues ---    0.04645   0.04672   0.04765   0.04784   0.04821
     Eigenvalues ---    0.04867   0.04910   0.04914   0.04957   0.05009
     Eigenvalues ---    0.05154   0.05259   0.05689   0.05830   0.05956
     Eigenvalues ---    0.06227   0.07249   0.08076   0.08454   0.09469
     Eigenvalues ---    0.10306   0.12508   0.12657   0.12864   0.12977
     Eigenvalues ---    0.13374   0.13599   0.13818   0.14155   0.14319
     Eigenvalues ---    0.15101   0.15258   0.15521   0.15602   0.16057
     Eigenvalues ---    0.16217   0.17166   0.17402   0.18228   0.19138
     Eigenvalues ---    0.19515   0.19996   0.20620   0.21398   0.24806
     Eigenvalues ---    0.25462   0.26288   0.27344   0.28127   0.30525
     Eigenvalues ---    0.30685   0.31321   0.31691   0.31913   0.33880
     Eigenvalues ---    0.34294   0.34851   0.34873   0.35003   0.35070
     Eigenvalues ---    0.35193   0.35222   0.35297   0.35340   0.35511
     Eigenvalues ---    0.35525   0.35714   0.35808   0.36125   0.36163
     Eigenvalues ---    0.36243   0.36352   0.38379   0.46796   0.47032
     Eigenvalues ---    0.47652   0.47832   0.48699   0.50164   0.54992
     Eigenvalues ---    0.55031   0.77235   0.81312   0.88991
 Eigenvalue     1 is  -5.20D-05 should be greater than     0.000000 Eigenvector:
                          D98      D100      D104      D106       D99
   1                    0.23711   0.23513   0.23309   0.23111   0.23042
                         D105      D101      D103      D102       D62
   1                    0.22640   0.20703   0.20505   0.20034  -0.17911
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.08400751D-04 EMin=-5.19849551D-05
 Quintic linear search produced a step of -0.04735.
 Iteration  1 RMS(Cart)=  0.24937368 RMS(Int)=  0.02283979
 Iteration  2 RMS(Cart)=  0.07256629 RMS(Int)=  0.00190191
 Iteration  3 RMS(Cart)=  0.00195031 RMS(Int)=  0.00164572
 Iteration  4 RMS(Cart)=  0.00000210 RMS(Int)=  0.00164571
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00164571
 ITry= 1 IFail=0 DXMaxC= 1.61D+00 DCOld= 1.00D+10 DXMaxT= 6.96D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91617   0.00004  -0.00004  -0.00047  -0.00050   2.91567
    R2        2.86286   0.00000   0.00002  -0.00108  -0.00107   2.86179
    R3        2.78534   0.00014   0.00003   0.00124   0.00126   2.78660
    R4        2.05335  -0.00001   0.00002   0.00007   0.00009   2.05345
    R5        2.88125   0.00000   0.00000   0.00009   0.00009   2.88134
    R6        2.88305   0.00003  -0.00001  -0.00013  -0.00014   2.88290
    R7        2.05583   0.00001   0.00000  -0.00044  -0.00044   2.05539
    R8        2.05253   0.00000   0.00000   0.00005   0.00005   2.05258
    R9        2.05112   0.00000   0.00000  -0.00001  -0.00001   2.05111
   R10        2.04691   0.00001   0.00000  -0.00006  -0.00007   2.04685
   R11        2.05375  -0.00001   0.00000  -0.00008  -0.00008   2.05367
   R12        2.05264  -0.00001  -0.00001  -0.00004  -0.00005   2.05259
   R13        2.04989   0.00000   0.00000   0.00008   0.00008   2.04996
   R14        2.28118  -0.00013  -0.00001  -0.00050  -0.00052   2.28066
   R15        2.47062   0.00002   0.00001   0.00033   0.00033   2.47095
   R16        1.90538   0.00000   0.00000   0.00019   0.00019   1.90557
   R17        1.90925  -0.00001  -0.00001   0.00018   0.00018   1.90943
   R18        3.82426   0.00009   0.00003   0.00056   0.00057   3.82483
   R19        3.84303  -0.00001  -0.00004   0.00743   0.00501   3.84804
   R20        3.90824   0.00010   0.00015  -0.01956  -0.01705   3.89119
   R21        4.32202  -0.00002  -0.00001  -0.00326  -0.00327   4.31875
   R22        2.05104  -0.00001   0.00001  -0.00048  -0.00047   2.05057
   R23        2.05208  -0.00002   0.00000  -0.00102  -0.00102   2.05106
   R24        2.05329  -0.00002   0.00001  -0.00029  -0.00028   2.05301
   R25        2.87976   0.00004   0.00000  -0.00016  -0.00016   2.87960
   R26        2.04996   0.00000   0.00000   0.00019   0.00019   2.05015
   R27        2.88230   0.00006   0.00001   0.00333   0.00334   2.88565
   R28        2.90563  -0.00011  -0.00004   0.00513   0.00510   2.91072
   R29        2.05482   0.00000   0.00001  -0.00025  -0.00024   2.05458
   R30        2.05260  -0.00001  -0.00002   0.00069   0.00067   2.05327
   R31        2.04955  -0.00001   0.00000  -0.00044  -0.00043   2.04911
   R32        2.45172  -0.00004  -0.00001   0.00107   0.00106   2.45278
   R33        1.81631   0.00001   0.00000  -0.00015  -0.00015   1.81615
   R34        2.78268  -0.00010  -0.00001   0.00141  -0.00139   2.78128
   R35        2.85296  -0.00017   0.00001  -0.00263  -0.00218   2.85078
   R36        2.05485  -0.00002   0.00001  -0.00479  -0.00478   2.05008
   R37        1.90383  -0.00004   0.00000  -0.00074  -0.00075   1.90309
   R38        1.90810   0.00006  -0.00001  -0.00142  -0.00143   1.90668
   R39        2.29699  -0.00013   0.00001  -0.00033   0.00251   2.29950
   R40        1.81488   0.00000   0.00000   0.00007   0.00007   1.81495
    A1        2.02209   0.00000   0.00014  -0.00012   0.00002   2.02211
    A2        1.96064  -0.00007   0.00000   0.00156   0.00157   1.96221
    A3        1.89573   0.00002   0.00000  -0.00090  -0.00090   1.89483
    A4        1.88017   0.00009   0.00005   0.00086   0.00091   1.88108
    A5        1.82918  -0.00004  -0.00017  -0.00083  -0.00100   1.82818
    A6        1.86564   0.00001  -0.00006  -0.00083  -0.00088   1.86476
    A7        1.97247  -0.00001   0.00004  -0.00021  -0.00017   1.97230
    A8        1.96867   0.00006  -0.00004   0.00043   0.00039   1.96906
    A9        1.81268  -0.00002   0.00001  -0.00048  -0.00048   1.81221
   A10        1.94914  -0.00006   0.00004  -0.00027  -0.00023   1.94890
   A11        1.86622   0.00002  -0.00002  -0.00038  -0.00039   1.86582
   A12        1.88422   0.00001  -0.00004   0.00092   0.00089   1.88510
   A13        1.94076   0.00001   0.00001   0.00008   0.00009   1.94084
   A14        1.90823   0.00000   0.00000  -0.00022  -0.00022   1.90801
   A15        1.95288  -0.00001   0.00000   0.00009   0.00010   1.95298
   A16        1.88216   0.00000  -0.00001   0.00024   0.00023   1.88239
   A17        1.89130   0.00000   0.00000  -0.00006  -0.00005   1.89125
   A18        1.88639   0.00000   0.00000  -0.00014  -0.00014   1.88625
   A19        1.96666   0.00007  -0.00008   0.00004  -0.00004   1.96662
   A20        1.94307  -0.00002   0.00001  -0.00001  -0.00001   1.94306
   A21        1.91566  -0.00001   0.00004  -0.00011  -0.00007   1.91559
   A22        1.88708  -0.00003   0.00000   0.00024   0.00023   1.88731
   A23        1.86900  -0.00002   0.00003  -0.00031  -0.00028   1.86872
   A24        1.87883   0.00001   0.00002   0.00015   0.00017   1.87900
   A25        2.14754  -0.00006  -0.00001  -0.00093  -0.00094   2.14661
   A26        1.99225   0.00006   0.00002   0.00055   0.00057   1.99282
   A27        2.14266  -0.00001  -0.00001   0.00034   0.00033   2.14299
   A28        1.90170  -0.00008  -0.00010  -0.00235  -0.00269   1.89901
   A29        1.92270  -0.00005   0.00002   0.00120   0.00147   1.92416
   A30        1.98947   0.00025   0.00001  -0.00033  -0.00043   1.98905
   A31        1.85580   0.00003   0.00000  -0.00257  -0.00254   1.85326
   A32        1.92234  -0.00007  -0.00018   0.00459   0.00446   1.92680
   A33        1.86707  -0.00009   0.00025  -0.00064  -0.00035   1.86672
   A34        1.57750   0.00004   0.00005   0.00914   0.01228   1.58978
   A35        1.65907   0.00000  -0.00022   0.00837   0.00719   1.66626
   A36        1.39532  -0.00007  -0.00013   0.01123   0.00581   1.40113
   A37        1.67097   0.00002  -0.00004  -0.00638  -0.00177   1.66921
   A38        2.76557   0.00000   0.00140  -0.02945  -0.02896   2.73661
   A39        1.88849  -0.00001   0.00001  -0.00181  -0.00180   1.88670
   A40        1.94419   0.00007   0.00001  -0.00160  -0.00158   1.94261
   A41        1.88570  -0.00003  -0.00002   0.00000  -0.00002   1.88568
   A42        1.95283  -0.00006   0.00002   0.00386   0.00388   1.95670
   A43        1.87432   0.00003  -0.00002  -0.00005  -0.00008   1.87425
   A44        1.91572   0.00001   0.00000  -0.00047  -0.00048   1.91524
   A45        1.88420  -0.00003  -0.00001   0.00047   0.00044   1.88464
   A46        1.88727  -0.00001  -0.00001   0.00141   0.00139   1.88866
   A47        1.83948   0.00007  -0.00006   0.00331   0.00324   1.84272
   A48        1.94841   0.00014   0.00000   0.00694   0.00693   1.95534
   A49        1.93029   0.00001   0.00006   0.00057   0.00065   1.93093
   A50        1.96848  -0.00018   0.00001  -0.01239  -0.01237   1.95612
   A51        1.95998   0.00000  -0.00007   0.00313   0.00305   1.96303
   A52        1.95966  -0.00007   0.00001  -0.00128  -0.00126   1.95839
   A53        1.91197   0.00001   0.00000   0.00017   0.00017   1.91214
   A54        1.88672   0.00003   0.00005  -0.00201  -0.00196   1.88476
   A55        1.86420   0.00001   0.00001   0.00014   0.00015   1.86435
   A56        1.87706   0.00003   0.00000  -0.00021  -0.00022   1.87685
   A57        1.93361  -0.00001  -0.00005   0.00044   0.00040   1.93400
   A58        2.00943  -0.00010   0.00023  -0.02127  -0.01795   1.99148
   A59        1.98187  -0.00009   0.00008  -0.02919  -0.02583   1.95604
   A60        1.88616   0.00013   0.00006   0.00663   0.00516   1.89132
   A61        1.87468   0.00010  -0.00015   0.01420   0.00567   1.88034
   A62        1.87851  -0.00003  -0.00017   0.01705   0.01799   1.89650
   A63        1.82145   0.00001  -0.00009   0.01876   0.02011   1.84156
   A64        1.98001  -0.00002  -0.00019   0.02886   0.01474   1.99475
   A65        1.90366   0.00004  -0.00008  -0.00664  -0.00280   1.90086
   A66        1.85082   0.00001   0.00015  -0.01902  -0.01508   1.83574
   A67        1.93483   0.00001  -0.00001  -0.00210   0.00338   1.93821
   A68        1.93343  -0.00003   0.00004   0.00187   0.00638   1.93981
   A69        1.85517  -0.00002   0.00012  -0.00584  -0.00915   1.84602
   A70        2.00576   0.00005   0.00012  -0.00900  -0.00609   1.99966
   A71        2.14188   0.00001  -0.00001  -0.00153   0.00124   2.14312
   A72        2.13495  -0.00006  -0.00011   0.01124   0.00535   2.14030
   A73        2.00061   0.00005  -0.00005   0.01320   0.00751   2.00812
   A74        1.91935  -0.00003   0.00000   0.00056   0.00055   1.91990
   A75        2.97282  -0.00003  -0.00009   0.02037   0.01809   2.99091
   A76        3.05499   0.00005   0.00093  -0.05717  -0.05654   2.99845
    D1       -1.36182   0.00006   0.00020   0.00490   0.00510  -1.35672
    D2        0.86991   0.00003   0.00025   0.00472   0.00497   0.87487
    D3        2.90541   0.00005   0.00019   0.00573   0.00592   2.91133
    D4        2.75024  -0.00001   0.00001   0.00245   0.00246   2.75270
    D5       -1.30122  -0.00004   0.00006   0.00226   0.00233  -1.29889
    D6        0.73428  -0.00002   0.00000   0.00328   0.00328   0.73757
    D7        0.69023   0.00001   0.00007   0.00312   0.00319   0.69342
    D8        2.92196  -0.00002   0.00013   0.00293   0.00306   2.92502
    D9       -1.32572   0.00000   0.00007   0.00395   0.00402  -1.32171
   D10       -2.37338  -0.00004  -0.00127  -0.00752  -0.00880  -2.38218
   D11        0.80831  -0.00002  -0.00111  -0.00645  -0.00756   0.80075
   D12       -0.16122  -0.00006  -0.00112  -0.00479  -0.00590  -0.16712
   D13        3.02048  -0.00004  -0.00095  -0.00371  -0.00467   3.01581
   D14        1.82113  -0.00003  -0.00124  -0.00574  -0.00698   1.81415
   D15       -1.28036   0.00000  -0.00108  -0.00467  -0.00574  -1.28610
   D16       -1.37712   0.00000  -0.00012   0.01398   0.01378  -1.36334
   D17        0.65244  -0.00003  -0.00017   0.01019   0.00999   0.66243
   D18        2.75125  -0.00002   0.00018   0.01002   0.01032   2.76156
   D19        2.65842  -0.00001  -0.00034   0.01230   0.01188   2.67029
   D20       -1.59521  -0.00005  -0.00039   0.00852   0.00808  -1.58712
   D21        0.50360  -0.00003  -0.00004   0.00834   0.00841   0.51201
   D22        0.70061  -0.00001  -0.00015   0.01325   0.01302   0.71362
   D23        2.73017  -0.00005  -0.00020   0.00946   0.00922   2.73939
   D24       -1.45421  -0.00003   0.00015   0.00929   0.00955  -1.44466
   D25       -0.90659   0.00002   0.00012   0.00287   0.00300  -0.90360
   D26       -2.98294   0.00001   0.00013   0.00267   0.00280  -2.98014
   D27        1.21107   0.00002   0.00014   0.00292   0.00306   1.21412
   D28        3.13470  -0.00001   0.00011   0.00269   0.00281   3.13751
   D29        1.05835  -0.00002   0.00012   0.00249   0.00261   1.06096
   D30       -1.03082  -0.00001   0.00012   0.00274   0.00287  -1.02796
   D31        1.07714   0.00000   0.00015   0.00196   0.00210   1.07924
   D32       -0.99921   0.00000   0.00016   0.00175   0.00191  -0.99730
   D33       -3.08838   0.00000   0.00016   0.00200   0.00216  -3.08622
   D34        0.92372   0.00000  -0.00020   0.00358   0.00338   0.92710
   D35       -1.19989   0.00000  -0.00014   0.00325   0.00311  -1.19678
   D36        3.00486   0.00001  -0.00019   0.00314   0.00295   3.00782
   D37       -3.11555  -0.00001  -0.00014   0.00342   0.00327  -3.11228
   D38        1.04402  -0.00001  -0.00008   0.00309   0.00301   1.04702
   D39       -1.03441   0.00000  -0.00013   0.00298   0.00285  -1.03157
   D40       -1.06882  -0.00001  -0.00016   0.00337   0.00321  -1.06561
   D41        3.09075  -0.00001  -0.00010   0.00305   0.00294   3.09369
   D42        1.01232   0.00000  -0.00016   0.00294   0.00278   1.01510
   D43        3.09509  -0.00001  -0.00021   0.00092   0.00072   3.09581
   D44       -0.00653   0.00002  -0.00004   0.00203   0.00199  -0.00454
   D45       -2.14630   0.00000   0.00231  -0.02223  -0.02025  -2.16655
   D46        1.35957  -0.00001   0.00091   0.00371   0.00446   1.36402
   D47        1.99329  -0.00002   0.00257  -0.02242  -0.01983   1.97346
   D48       -0.78403  -0.00003   0.00116   0.00352   0.00487  -0.77915
   D49       -0.01656   0.00003   0.00253  -0.02138  -0.01891  -0.03547
   D50       -2.79388   0.00002   0.00112   0.00456   0.00579  -2.78809
   D51       -2.32074   0.00004   0.00049   0.20792   0.20889  -2.11185
   D52        1.78285   0.00003   0.00093   0.18606   0.18893   1.97178
   D53       -0.24462   0.00001   0.00066   0.21078   0.21010  -0.03453
   D54        1.75147  -0.00001   0.00081   0.21323   0.21398   1.96545
   D55       -0.42813  -0.00002   0.00125   0.19137   0.19403  -0.23411
   D56       -2.45560  -0.00004   0.00098   0.21609   0.21519  -2.24041
   D57       -0.24425   0.00005   0.00082   0.20050   0.20135  -0.04290
   D58       -2.42385   0.00004   0.00126   0.17864   0.18139  -2.24246
   D59        1.83186   0.00002   0.00099   0.20337   0.20256   2.03442
   D60       -0.23292   0.00002  -0.00170   0.22848   0.22790  -0.00502
   D61       -2.39879  -0.00001  -0.00149   0.21571   0.21501  -2.18378
   D62        1.89300  -0.00001  -0.00167   0.23524   0.23431   2.12732
   D63        2.53661   0.00004  -0.00022   0.19758   0.19755   2.73416
   D64        0.37074   0.00000  -0.00001   0.18482   0.18466   0.55540
   D65       -1.62065   0.00000  -0.00019   0.20435   0.20396  -1.41669
   D66       -3.08414   0.00002   0.00188  -0.18923  -0.18760   3.01144
   D67        0.14405  -0.00002   0.00094  -0.13207  -0.13106   0.01299
   D68       -1.25339   0.00011   0.00238  -0.16182  -0.15725  -1.41064
   D69       -1.04793   0.00001   0.00047   0.04396   0.04444  -1.00350
   D70       -3.11995  -0.00005   0.00049   0.03787   0.03835  -3.08160
   D71        0.95622   0.00008   0.00042   0.04847   0.04890   1.00511
   D72        3.11881   0.00002   0.00044   0.04471   0.04515  -3.11922
   D73        1.04680  -0.00004   0.00045   0.03861   0.03906   1.08586
   D74       -1.16022   0.00009   0.00039   0.04922   0.04961  -1.11061
   D75        1.03980   0.00001   0.00046   0.04263   0.04309   1.08290
   D76       -1.03221  -0.00004   0.00047   0.03654   0.03701  -0.99520
   D77        3.04395   0.00009   0.00041   0.04714   0.04755   3.09150
   D78       -3.10455  -0.00004   0.00052   0.00123   0.00174  -3.10281
   D79        1.04814  -0.00002   0.00049   0.00250   0.00299   1.05113
   D80       -1.03616  -0.00001   0.00049   0.00347   0.00396  -1.03220
   D81       -1.03436   0.00000   0.00050   0.00678   0.00729  -1.02707
   D82        3.11833   0.00002   0.00047   0.00805   0.00853   3.12687
   D83        1.03404   0.00002   0.00047   0.00902   0.00950   1.04354
   D84        1.15163  -0.00002   0.00059   0.00336   0.00394   1.15558
   D85       -0.97886   0.00000   0.00057   0.00463   0.00519  -0.97367
   D86       -3.06316   0.00000   0.00056   0.00560   0.00616  -3.05700
   D87       -3.13110   0.00001  -0.00044   0.03215   0.03400  -3.09710
   D88       -0.95982  -0.00002  -0.00038   0.00855   0.00578  -0.95404
   D89        1.05195   0.00002  -0.00041   0.01929   0.01898   1.07093
   D90        1.12001   0.00000  -0.00042   0.02948   0.03135   1.15136
   D91       -2.99190  -0.00003  -0.00037   0.00588   0.00314  -2.98876
   D92       -0.98012   0.00001  -0.00039   0.01662   0.01633  -0.96379
   D93       -1.07579  -0.00005  -0.00048   0.02931   0.03111  -1.04468
   D94        1.09549  -0.00008  -0.00043   0.00571   0.00289   1.09838
   D95        3.10727  -0.00004  -0.00045   0.01645   0.01608   3.12335
   D96        3.09253   0.00001   0.00000   0.02710   0.02690   3.11943
   D97       -0.01278   0.00002   0.00007   0.00544   0.00571  -0.00707
   D98        2.49827  -0.00011   0.00223  -0.31835  -0.31625   2.18202
   D99       -1.63609  -0.00006   0.00198  -0.30740  -0.30625  -1.94234
   D100       0.41910  -0.00010   0.00214  -0.31479  -0.31146   0.10765
   D101       0.27181   0.00001   0.00208  -0.27501  -0.27357  -0.00176
   D102       2.42064   0.00007   0.00183  -0.26405  -0.26357   2.15707
   D103      -1.80735   0.00003   0.00199  -0.27145  -0.26878  -2.07613
   D104      -1.68060  -0.00003   0.00233  -0.31112  -0.30829  -1.98889
   D105       0.46823   0.00002   0.00208  -0.30016  -0.29829   0.16994
   D106       2.52342  -0.00002   0.00224  -0.30756  -0.30350   2.21992
   D107       0.76821   0.00010  -0.00159   0.19943   0.19768   0.96589
   D108      -2.40951   0.00009  -0.00167   0.22070   0.21874  -2.19078
   D109       3.01061  -0.00003  -0.00136   0.16095   0.16007  -3.11251
   D110      -0.16711  -0.00003  -0.00143   0.18222   0.18112   0.01401
   D111      -1.28157  -0.00002  -0.00165   0.19476   0.19258  -1.08899
   D112       1.82390  -0.00002  -0.00172   0.21603   0.21364   2.03753
   D113       3.08013   0.00003  -0.00002   0.02620   0.02614   3.10627
   D114      -0.02252   0.00003   0.00005   0.00340   0.00351  -0.01902
         Item               Value     Threshold  Converged?
 Maximum Force            0.000247     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     1.605434     0.001800     NO 
 RMS     Displacement     0.304807     0.001200     NO 
 Predicted change in Energy=-1.439074D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 16:48:17 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.601842    0.196490    0.078964
      2          6           0       -3.802664   -0.741497    0.321374
      3          6           0       -4.998381   -0.420935   -0.568759
      4          1           0       -5.263423    0.630592   -0.506928
      5          1           0       -5.855767   -1.000052   -0.240725
      6          1           0       -4.805985   -0.663844   -1.606633
      7          6           0       -3.424820   -2.217655    0.246906
      8          1           0       -2.592084   -2.470385    0.897843
      9          1           0       -3.161979   -2.507562   -0.766339
     10          1           0       -4.266957   -2.827731    0.555758
     11          6           0       -1.773106   -0.096687   -1.154175
     12          8           0       -0.566304   -0.083296   -1.153367
     13          7           0       -1.686945    0.249141    1.234234
     14          1           0       -2.087426    0.848994    1.938953
     15          1           0       -1.604003   -0.665049    1.656534
     16         29           0        0.187112    0.857883    0.771673
     17          1           0        4.350745   -1.499677   -0.066206
     18          1           0        5.471231    0.658734   -0.424737
     19          1           0        4.273832    1.118684   -1.627091
     20          6           0        4.772498    0.273683   -1.160632
     21          6           0        3.783669   -0.698833   -0.529399
     22          1           0        2.268867   -0.565837   -2.101282
     23          6           0        2.845959   -1.315183   -1.565063
     24          1           0        2.149198   -2.020249   -1.120112
     25          8           0        2.845304   -2.011829    1.881361
     26          6           0        3.012652   -0.020325    0.618487
     27          1           0        5.342479   -0.232773   -1.932391
     28          7           0        2.125176    1.070496    0.184130
     29          6           0        2.180913   -1.004882    1.402475
     30          8           0        0.986861   -0.856824    1.584191
     31          1           0        2.268920   -2.592380    2.385735
     32          1           0        3.426799   -1.853259   -2.305941
     33         17           0       -0.330096    3.080541    0.648128
     34          1           0       -4.101732   -0.522112    1.343846
     35          1           0       -2.975957    1.205370   -0.072624
     36          8           0       -2.477989   -0.318052   -2.233008
     37          1           0       -1.895069   -0.456144   -2.983716
     38          1           0        3.732776    0.378545    1.325050
     39          1           0        2.466604    1.962973    0.502100
     40          1           0        2.090819    1.132812   -0.822327
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542905   0.000000
     3  C    2.558155   1.524742   0.000000
     4  H    2.759661   2.168532   1.086177   0.000000
     5  H    3.481658   2.144304   1.085400   1.755203   0.000000
     6  H    2.905108   2.174832   1.083145   1.759024   1.755216
     7  C    2.556089   1.525567   2.523808   3.472930   2.762218
     8  H    2.789781   2.187892   3.484456   4.327296   3.756307
     9  H    2.887938   2.170848   2.786651   3.785680   3.131350
    10  H    3.485090   2.150087   2.755392   3.752632   2.549336
    11  C    1.514393   2.590778   3.293972   3.623559   4.280022
    12  O    2.395899   3.616920   4.483199   4.794835   5.445344
    13  N    1.474605   2.508175   3.829543   3.996042   4.595114
    14  H    2.037141   2.843987   4.046603   4.014597   4.729732
    15  H    2.055884   2.573442   4.066119   4.444165   4.667903
    16  Cu   2.948823   4.321932   5.506494   5.603108   6.402599
    17  H    7.157970   8.197752   9.424564   9.857206  10.220224
    18  H    8.101969   9.408637  10.526120  10.735006  11.449294
    19  H    7.143946   8.513905   9.458564   9.615209  10.441256
    20  C    7.478198   8.761297   9.813403  10.063519  10.743773
    21  C    6.476609   7.634008   8.786534   9.144275   9.648461
    22  H    5.390586   6.539389   7.428494   7.791586   8.346251
    23  C    5.887828   6.934835   7.957762   8.406412   8.807566
    24  H    5.378113   6.256017   7.345045   7.896196   8.117487
    25  O    6.147903   6.945702   8.370031   8.856510   9.013078
    26  C    5.644523   6.859802   8.108433   8.377569   8.963647
    27  H    8.206220   9.432491  10.432079  10.736037  11.351263
    28  N    4.808289   6.200116   7.316848   7.433873   8.256096
    29  C    5.105852   6.086160   7.467866   7.857400   8.202948
    30  O    4.031621   4.954549   6.375603   6.756570   7.083248
    31  H    6.068222   6.674690   8.139894   8.688570   8.685871
    32  H    6.799541   7.771997   8.720838   9.215527   9.547729
    33  Cl   3.715176   5.174309   5.961044   5.627977   6.926352
    34  H    2.089494   1.087667   2.114776   2.470550   2.411625
    35  H    1.086637   2.151504   2.642199   2.398227   3.631178
    36  O    2.371773   2.908425   3.022033   3.411440   3.980415
    37  H    3.210213   3.826743   3.932404   4.319871   4.848398
    38  H    6.458580   7.684055   8.969882   9.184295   9.812866
    39  H    5.384111   6.830120   7.909220   7.908647   8.865279
    40  H    4.869301   6.289215   7.261900   7.378115   8.248370
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785238   0.000000
     8  H    3.799650   1.086756   0.000000
     9  H    2.609242   1.086184   1.759449   0.000000
    10  H    3.106266   1.084794   1.746401   1.752548   0.000000
    11  C    3.118452   3.031450   3.242830   2.809218   4.074526
    12  O    4.303182   3.832409   3.742918   3.572727   4.914047
    13  N    4.316535   3.174919   2.885872   3.711796   4.072337
    14  H    4.717035   3.749130   3.515233   4.442941   4.492425
    15  H    4.571755   2.777230   2.193434   3.419423   3.602807
    16  Cu   5.736115   4.772878   4.337882   4.990803   5.785248
    17  H    9.322941   7.814918   7.076337   7.612296   8.741587
    18  H   10.429154   9.373603   8.749723   9.201871  10.389856
    19  H    9.253156   8.597224   8.148467   8.317562   9.658369
    20  C    9.634584   8.682392   8.124303   8.417049   9.709608
    21  C    8.657010   7.407549   6.769464   7.181202   8.397758
    22  H    7.092800   6.376563   6.020872   5.920005   7.408982
    23  C    7.679727   6.589412   6.080519   6.176977   7.574909
    24  H    7.102894   5.742593   5.172477   5.345206   6.680390
    25  O    8.516183   6.482920   5.544616   6.583579   7.280602
    26  C    8.154530   6.812295   6.123226   6.799276   7.802445
    27  H   10.162837   9.249573   8.716331   8.880323  10.259919
    28  N    7.365851   6.451227   5.941361   6.454448   7.496241
    29  C    7.614971   5.850675   5.018352   5.958883   6.753867
    30  O    6.616318   4.806570   3.985411   5.046068   5.704800
    31  H    8.349403   6.093741   5.085083   6.279922   6.791310
    32  H    8.347603   7.320826   6.846315   6.797829   8.266365
    33  Cl   6.256034   6.148917   5.999311   6.422396   7.100358
    34  H    3.036673   2.129871   2.504739   3.045985   2.442183
    35  H    3.032515   3.467085   3.821039   3.781760   4.281056
    36  O    2.435463   3.264192   3.801024   2.722667   4.156454
    37  H    3.226907   3.984969   4.428261   3.275689   4.876285
    38  H    9.088002   7.689852   6.950019   7.761518   8.652614
    39  H    8.014828   7.228529   6.738071   7.299011   8.264052
    40  H    7.170008   6.541495   6.153990   6.391193   7.616189
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206876   0.000000
    13  N    2.414853   2.658380   0.000000
    14  H    3.249699   3.570072   1.008384   0.000000
    15  H    2.872579   3.051359   1.010426   1.614244   0.000000
    16  Cu   2.909046   2.271395   2.024011   2.556589   2.512050
    17  H    6.376018   5.231198   6.418972   7.140516   6.254875
    18  H    7.320052   6.126447   7.359309   7.921902   7.492865
    19  H    6.185971   5.009600   6.668893   7.297603   6.965116
    20  C    6.556076   5.350728   6.889149   7.549633   7.034017
    21  C    5.624115   4.437397   5.825519   6.554258   5.814332
    22  H    4.177877   3.028132   5.238158   6.107580   5.397235
    23  C    4.794718   3.651106   5.552511   6.426513   5.532045
    24  H    4.368721   3.335693   5.040741   5.961495   4.861363
    25  O    5.849099   4.956600   5.106078   5.702583   4.654105
    26  C    5.104080   3.994040   4.747416   5.339489   4.775637
    27  H    7.159307   5.961790   7.724801   8.447544   7.830763
    28  N    4.283687   3.219348   4.038515   4.568860   4.368851
    29  C    4.795366   3.863787   4.069546   4.684377   3.808625
    30  O    3.961549   3.241125   2.914595   3.533683   2.598959
    31  H    5.924307   5.182590   5.004904   5.569598   4.387012
    32  H    5.608130   4.517308   6.565310   7.465117   6.513219
    33  Cl   3.927512   3.648431   3.193961   3.119975   4.082789
    34  H    3.441452   4.350618   2.537330   2.508288   2.521280
    35  H    2.076524   2.938553   2.069735   2.227764   2.893218
    36  O    1.307572   2.208002   3.601281   4.349689   4.001599
    37  H    1.868504   2.292337   4.281570   5.096377   4.654060
    38  H    6.056990   4.983767   5.422026   5.871367   5.447952
    39  H    4.996056   4.015759   4.552494   4.903538   4.980869
    40  H    4.068379   2.940886   4.391106   5.016269   4.798830
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.857568   0.000000
    18  H    5.421529   2.458204   0.000000
    19  H    4.745878   3.049277   1.758116   0.000000
    20  C    5.010075   2.126134   1.085372   1.086406   0.000000
    21  C    4.129331   1.085114   2.168365   2.179118   1.523819
    22  H    3.822899   3.057419   3.816479   2.661269   2.803174
    23  C    4.153554   2.131899   3.476887   2.822477   2.529745
    24  H    3.963872   2.495701   4.323934   3.824134   3.485035
    25  O    4.066035   2.514293   4.398351   4.914269   4.265133
    26  C    2.962835   2.108976   2.755731   2.816121   2.519675
    27  H    5.922777   2.463986   1.756240   1.749757   1.084891
    28  N    2.036296   3.409049   3.425837   2.810617   3.074347
    29  C    2.800544   2.666461   4.114914   4.250660   3.862714
    30  O    2.059127   3.801682   5.142206   5.001914   4.810732
    31  H    4.340903   3.397059   5.359412   5.821893   5.201821
    32  H    5.226621   2.448491   3.745496   3.163977   2.765234
    33  Cl   2.285383   6.587787   6.377428   5.497422   6.098075
    34  H    4.541580   8.624862   9.806320   9.037076   9.255142
    35  H    3.292202   7.810114   8.472177   7.415074   7.879743
    36  O    4.184937   7.261052   8.210607   6.929534   7.353210
    37  H    4.490556   6.972161   7.877418   6.509674   6.950736
    38  H    3.620459   2.417684   2.482436   3.091226   2.696411
    39  H    2.547543   3.982826   3.404094   2.917593   3.306890
    40  H    2.498104   3.550913   3.436570   2.326669   2.836186
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.187037   0.000000
    23  C    1.527019   1.087238   0.000000
    24  H    2.183250   1.758502   1.086543   0.000000
    25  O    2.901078   4.276052   3.516128   3.081149   0.000000
    26  C    1.540287   2.871923   2.544078   2.787109   2.364095
    27  H    2.148368   3.096215   2.745752   3.748588   4.893427
    28  N    2.527895   2.814488   3.044777   3.354748   3.591644
    29  C    2.528761   3.532253   3.056935   2.719453   1.297956
    30  O    3.509182   3.912918   3.685666   3.165098   2.208202
    31  H    3.791832   4.923434   4.192017   3.554242   0.961068
    32  H    2.148524   1.743602   1.084344   1.751097   4.230458
    33  Cl   5.709054   5.254516   5.857297   5.940676   6.126684
    34  H    8.106777   7.242606   7.573712   6.884012   7.125271
    35  H    7.037555   5.895830   6.517305   6.145654   6.932208
    36  O    6.500434   4.755144   5.457549   5.054392   6.937893
    37  H    6.191174   4.257826   5.022735   4.719697   6.968520
    38  H    2.145301   3.843779   3.465243   3.773692   2.609785
    39  H    3.143861   3.634773   3.894018   4.312584   4.224314
    40  H    2.511270   2.133738   2.667316   3.167631   4.215205
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.461243   0.000000
    28  N    1.471792   4.065613   0.000000
    29  C    1.508568   4.659719   2.407211   0.000000
    30  O    2.395024   5.632690   2.640169   1.216841   0.000000
    31  H    3.208079   5.801786   4.276025   1.869411   2.301804
    32  H    3.476125   2.536798   4.055000   4.003039   4.698862
    33  Cl   4.559628   7.057990   3.206857   4.854368   4.255988
    34  H    7.168848  10.000528   6.531134   6.301439   5.105250
    35  H    6.151699   8.644267   5.109371   5.801245   4.764620
    36  O    6.194094   7.826708   5.381426   5.949272   5.183288
    37  H    6.103403   7.316917   5.341184   6.012771   5.415888
    38  H    1.084854   3.684532   2.089228   2.080419   3.022141
    39  H    2.060385   4.361043   1.007071   3.114555   3.363304
    40  H    2.062874   3.697344   1.008970   3.086681   3.311904
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.888641   0.000000
    33  Cl   6.477360   6.869001   0.000000
    34  H    6.779140   8.471816   5.261974   0.000000
    35  H    6.926411   7.438965   3.322098   2.501590   0.000000
    36  O    7.002750   6.101533   4.946193   3.933455   2.689990
    37  H    7.122732   5.543789   5.305429   4.858138   3.521847
    38  H    3.477690   4.273016   4.926046   7.886130   6.902480
    39  H    4.933396   4.834325   3.015263   7.072992   5.525010
    40  H    4.919395   3.592016   3.437545   6.766001   5.122454
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960431   0.000000
    38  H    7.191566   7.136863   0.000000
    39  H    6.093676   6.085001   2.188801   0.000000
    40  H    4.996903   4.804549   2.806451   1.607634   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.49D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.649077    0.154631   -0.029296
      2          6           0        3.844437   -0.697601   -0.504026
      3          6           0        5.076626   -0.540672    0.380238
      4          1           0        5.331136    0.506356    0.517123
      5          1           0        5.922507   -1.029687   -0.092459
      6          1           0        4.932782   -0.987284    1.356481
      7          6           0        3.480829   -2.165092   -0.708017
      8          1           0        2.621511   -2.297134   -1.360072
      9          1           0        3.265842   -2.654008    0.237783
     10          1           0        4.312559   -2.688489   -1.167428
     11          6           0        1.878681   -0.390013    1.155288
     12          8           0        0.672997   -0.395896    1.208589
     13          7           0        1.682852    0.420433   -1.111062
     14          1           0        2.046994    1.154220   -1.699105
     15          1           0        1.587528   -0.393249   -1.702496
     16         29           0       -0.172815    0.895701   -0.457428
     17          1           0       -4.277729   -1.646903    0.072490
     18          1           0       -5.396301    0.379721    0.899749
     19          1           0       -4.149398    0.611473    2.117327
     20          6           0       -4.662493   -0.132259    1.514106
     21          6           0       -3.696128   -0.944717    0.660833
     22          1           0       -2.113224   -1.101527    2.161818
     23          6           0       -2.708478   -1.738943    1.512619
     24          1           0       -2.027412   -2.330800    0.907285
     25          8           0       -2.857695   -1.739347   -2.000341
     26          6           0       -2.982302   -0.040214   -0.361327
     27          1           0       -5.193611   -0.790475    2.193555
     28          7           0       -2.083990    0.956971    0.242683
     29          6           0       -2.179641   -0.836725   -1.359869
     30          8           0       -0.996041   -0.636674   -1.559303
     31          1           0       -2.300437   -2.199316   -2.634015
     32          1           0       -3.251606   -2.422209    2.156017
     33         17           0        0.333598    3.057828    0.082691
     34          1           0        4.095702   -0.275401   -1.474403
     35          1           0        3.022438    1.119339    0.303449
     36          8           0        2.632875   -0.809369    2.137671
     37          1           0        2.085265   -1.102600    2.870179
     38          1           0       -3.736259    0.479163   -0.943309
     39          1           0       -2.445697    1.889197    0.123041
     40          1           0       -2.004898    0.819324    1.239086
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4922534      0.2019427      0.1841449
 Leave Link  202 at Thu Aug  5 16:48:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2177.9856936450 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     197
 GePol: Fraction of low-weight points (<1% of avg)   =       7.16%
 GePol: Cavity surface area                          =    364.198 Ang**2
 GePol: Cavity volume                                =    399.101 Ang**3
 Leave Link  301 at Thu Aug  5 16:48:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.81D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   602   602   602   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 16:48:18 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 16:48:18 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996514   -0.082830   -0.008831   -0.004491 Ang=  -9.57 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76042397437    
 Leave Link  401 at Thu Aug  5 16:48:24 2021, MaxMem=  4294967296 cpu:        85.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.55D-15 for   2745.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.28D-15 for   1623   1002.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for   2745.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.14D-10 for   2254   2025.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.00D-15 for    130.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.13D-15 for   2461   1158.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2616.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.74D-16 for   2708   2570.
 E= -2904.93598040784    
 DIIS: error= 8.79D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.93598040784     IErMin= 1 ErrMin= 8.79D-03
 ErrMax= 8.79D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-01 BMatP= 4.76D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.79D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.464 Goal=   None    Shift=    0.000
 GapD=    0.464 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.24D-02 MaxDP=2.47D+00              OVMax= 7.35D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-02    CP:  1.21D+00
 E= -2905.10348694352     Delta-E=       -0.167506535680 Rises=F Damp=F
 DIIS: error= 1.56D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10348694352     IErMin= 2 ErrMin= 1.56D-03
 ErrMax= 1.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 4.76D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02
 Coeff-Com: -0.982D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.966D-01 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.70D-03 MaxDP=4.31D-01 DE=-1.68D-01 OVMax= 1.67D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.19D-04    CP:  1.23D+00  1.11D+00
 E= -2905.10825215338     Delta-E=       -0.004765209863 Rises=F Damp=F
 DIIS: error= 7.22D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10825215338     IErMin= 3 ErrMin= 7.22D-04
 ErrMax= 7.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 1.09D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03
 Coeff-Com: -0.514D-01 0.446D+00 0.605D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.510D-01 0.443D+00 0.608D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=2.96D-02 DE=-4.77D-03 OVMax= 4.50D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  1.23D+00  1.12D+00  9.48D-01
 E= -2905.10886214228     Delta-E=       -0.000609988899 Rises=F Damp=F
 DIIS: error= 5.15D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10886214228     IErMin= 4 ErrMin= 5.15D-04
 ErrMax= 5.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-04 BMatP= 4.02D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03
 Coeff-Com: -0.810D-02 0.207D-01 0.321D+00 0.667D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.806D-02 0.206D-01 0.319D+00 0.668D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.23D-05 MaxDP=1.39D-02 DE=-6.10D-04 OVMax= 2.94D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.30D-05    CP:  1.23D+00  1.12D+00  9.96D-01  9.88D-01
 E= -2905.10898743150     Delta-E=       -0.000125289223 Rises=F Damp=F
 DIIS: error= 3.25D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10898743150     IErMin= 5 ErrMin= 3.25D-04
 ErrMax= 3.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 9.79D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03
 Coeff-Com:  0.181D-02-0.455D-01 0.114D+00 0.376D+00 0.554D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.180D-02-0.453D-01 0.113D+00 0.375D+00 0.555D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.83D-05 MaxDP=1.33D-02 DE=-1.25D-04 OVMax= 1.97D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.67D-05    CP:  1.23D+00  1.12D+00  1.01D+00  9.72D-01  8.50D-01
 E= -2905.10901897329     Delta-E=       -0.000031541786 Rises=F Damp=F
 DIIS: error= 2.99D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10901897329     IErMin= 6 ErrMin= 2.99D-04
 ErrMax= 2.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.78D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
 Coeff-Com:  0.125D-02-0.169D-01 0.823D-02 0.597D-01 0.204D+00 0.744D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.124D-02-0.168D-01 0.820D-02 0.595D-01 0.204D+00 0.744D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=3.55D-03 DE=-3.15D-05 OVMax= 2.24D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  1.23D+00  1.12D+00  1.02D+00  9.78D-01  8.50D-01
                    CP:  9.22D-01
 E= -2905.10903562687     Delta-E=       -0.000016653578 Rises=F Damp=F
 DIIS: error= 2.76D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10903562687     IErMin= 7 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.97D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
 Coeff-Com: -0.800D-04 0.844D-02-0.348D-01-0.100D+00-0.120D+00 0.275D+00
 Coeff-Com:  0.972D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.797D-04 0.842D-02-0.347D-01-0.100D+00-0.120D+00 0.274D+00
 Coeff:      0.972D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=3.62D-03 DE=-1.67D-05 OVMax= 3.10D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.60D-06    CP:  1.23D+00  1.12D+00  1.02D+00  9.76D-01  8.88D-01
                    CP:  1.16D+00  1.40D+00
 E= -2905.10905533710     Delta-E=       -0.000019710229 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10905533710     IErMin= 8 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 1.20D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com: -0.124D-02 0.203D-01-0.237D-01-0.976D-01-0.258D+00-0.573D+00
 Coeff-Com:  0.340D+00 0.159D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.124D-02 0.203D-01-0.236D-01-0.974D-01-0.257D+00-0.572D+00
 Coeff:      0.339D+00 0.159D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.30D-05 MaxDP=5.09D-03 DE=-1.97D-05 OVMax= 6.09D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.36D-06    CP:  1.23D+00  1.12D+00  1.02D+00  9.80D-01  9.05D-01
                    CP:  1.53D+00  2.29D+00  2.60D+00
 E= -2905.10908588129     Delta-E=       -0.000030544191 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10908588129     IErMin= 9 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 8.18D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.251D-03-0.283D-02 0.273D-01 0.669D-01 0.664D-01-0.412D+00
 Coeff-Com: -0.856D+00 0.324D+00 0.179D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.251D-03-0.282D-02 0.272D-01 0.668D-01 0.663D-01-0.411D+00
 Coeff:     -0.855D+00 0.324D+00 0.178D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.05D-05 MaxDP=7.12D-03 DE=-3.05D-05 OVMax= 7.98D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.75D-05    CP:  1.24D+00  1.12D+00  1.03D+00  9.77D-01  8.59D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2905.10910837193     Delta-E=       -0.000022490646 Rises=F Damp=F
 DIIS: error= 4.87D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10910837193     IErMin=10 ErrMin= 4.87D-05
 ErrMax= 4.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 3.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-03-0.763D-02 0.165D-01 0.514D-01 0.107D+00 0.298D-01
 Coeff-Com: -0.364D+00-0.389D+00 0.571D+00 0.984D+00
 Coeff:      0.327D-03-0.763D-02 0.165D-01 0.514D-01 0.107D+00 0.298D-01
 Coeff:     -0.364D+00-0.389D+00 0.571D+00 0.984D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.67D-06 MaxDP=8.56D-04 DE=-2.25D-05 OVMax= 2.65D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  1.24D+00  1.12D+00  1.03D+00  9.76D-01  8.63D-01
                    CP:  1.88D+00  3.00D+00  3.00D+00  2.56D+00  1.44D+00
 E= -2905.10911080776     Delta-E=       -0.000002435824 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10911080776     IErMin=11 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 7.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.109D-02-0.852D-03-0.820D-03 0.126D-01 0.665D-01
 Coeff-Com:  0.716D-01-0.132D+00-0.181D+00 0.211D+00 0.954D+00
 Coeff:      0.101D-03-0.109D-02-0.852D-03-0.820D-03 0.126D-01 0.665D-01
 Coeff:      0.716D-01-0.132D+00-0.181D+00 0.211D+00 0.954D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=2.66D-04 DE=-2.44D-06 OVMax= 4.98D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  1.24D+00  1.12D+00  1.03D+00  9.78D-01  8.72D-01
                    CP:  1.88D+00  3.00D+00  3.00D+00  2.70D+00  1.52D+00
                    CP:  1.17D+00
 E= -2905.10911101273     Delta-E=       -0.000000204975 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10911101273     IErMin=12 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 1.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-04 0.966D-03-0.274D-02-0.933D-02-0.123D-01 0.677D-02
 Coeff-Com:  0.864D-01 0.291D-01-0.151D+00-0.113D+00 0.335D+00 0.829D+00
 Coeff:     -0.262D-04 0.966D-03-0.274D-02-0.933D-02-0.123D-01 0.677D-02
 Coeff:      0.864D-01 0.291D-01-0.151D+00-0.113D+00 0.335D+00 0.829D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=3.12D-04 DE=-2.05D-07 OVMax= 1.96D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.61D-07    CP:  1.24D+00  1.12D+00  1.03D+00  9.78D-01  8.76D-01
                    CP:  1.86D+00  3.00D+00  3.00D+00  2.74D+00  1.54D+00
                    CP:  1.31D+00  1.35D+00
 E= -2905.10911107783     Delta-E=       -0.000000065094 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10911107783     IErMin=13 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 5.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-04 0.620D-03-0.623D-03-0.329D-02-0.677D-02-0.181D-01
 Coeff-Com:  0.117D-01 0.464D-01-0.456D-02-0.993D-01-0.110D+00 0.344D+00
 Coeff-Com:  0.840D+00
 Coeff:     -0.360D-04 0.620D-03-0.623D-03-0.329D-02-0.677D-02-0.181D-01
 Coeff:      0.117D-01 0.464D-01-0.456D-02-0.993D-01-0.110D+00 0.344D+00
 Coeff:      0.840D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=2.77D-04 DE=-6.51D-08 OVMax= 1.48D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.27D-07    CP:  1.24D+00  1.12D+00  1.03D+00  9.78D-01  8.82D-01
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.75D+00  1.55D+00
                    CP:  1.39D+00  1.62D+00  1.38D+00
 E= -2905.10911112546     Delta-E=       -0.000000047634 Rises=F Damp=F
 DIIS: error= 9.73D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10911112546     IErMin=14 ErrMin= 9.73D-06
 ErrMax= 9.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 3.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-04-0.848D-03 0.213D-02 0.773D-02 0.979D-02-0.134D-02
 Coeff-Com: -0.693D-01-0.234D-01 0.110D+00 0.965D-01-0.236D+00-0.703D+00
 Coeff-Com: -0.647D-01 0.187D+01
 Coeff:      0.279D-04-0.848D-03 0.213D-02 0.773D-02 0.979D-02-0.134D-02
 Coeff:     -0.693D-01-0.234D-01 0.110D+00 0.965D-01-0.236D+00-0.703D+00
 Coeff:     -0.647D-01 0.187D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=3.24D-04 DE=-4.76D-08 OVMax= 3.10D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.17D-07    CP:  1.24D+00  1.12D+00  1.03D+00  9.76D-01  8.87D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  2.80D+00  1.55D+00
                    CP:  1.41D+00  2.05D+00  2.37D+00  2.73D+00
 E= -2905.10911120936     Delta-E=       -0.000000083896 Rises=F Damp=F
 DIIS: error= 6.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10911120936     IErMin=15 ErrMin= 6.99D-06
 ErrMax= 6.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 2.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-04-0.595D-03 0.724D-03 0.396D-02 0.670D-02 0.163D-01
 Coeff-Com: -0.223D-01-0.412D-01 0.237D-01 0.104D+00-0.335D-02-0.506D+00
 Coeff-Com: -0.722D+00 0.600D+00 0.154D+01
 Coeff:      0.295D-04-0.595D-03 0.724D-03 0.396D-02 0.670D-02 0.163D-01
 Coeff:     -0.223D-01-0.412D-01 0.237D-01 0.104D+00-0.335D-02-0.506D+00
 Coeff:     -0.722D+00 0.600D+00 0.154D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=3.28D-04 DE=-8.39D-08 OVMax= 3.90D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.36D-07    CP:  1.24D+00  1.12D+00  1.03D+00  9.75D-01  8.92D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  2.84D+00  1.55D+00
                    CP:  1.43D+00  2.55D+00  3.00D+00  3.00D+00  1.97D+00
 E= -2905.10911127723     Delta-E=       -0.000000067876 Rises=F Damp=F
 DIIS: error= 3.65D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10911127723     IErMin=16 ErrMin= 3.65D-06
 ErrMax= 3.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.391D-05 0.229D-03-0.860D-03-0.248D-02-0.244D-02 0.641D-02
 Coeff-Com:  0.257D-01-0.272D-02-0.448D-01-0.110D-01 0.111D+00 0.196D+00
 Coeff-Com: -0.239D+00-0.869D+00 0.589D+00 0.124D+01
 Coeff:     -0.391D-05 0.229D-03-0.860D-03-0.248D-02-0.244D-02 0.641D-02
 Coeff:      0.257D-01-0.272D-02-0.448D-01-0.110D-01 0.111D+00 0.196D+00
 Coeff:     -0.239D+00-0.869D+00 0.589D+00 0.124D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=2.55D-04 DE=-6.79D-08 OVMax= 3.13D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  1.24D+00  1.12D+00  1.03D+00  9.74D-01  8.93D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  2.86D+00  1.55D+00
                    CP:  1.42D+00  2.90D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.95D+00
 E= -2905.10911130087     Delta-E=       -0.000000023631 Rises=F Damp=F
 DIIS: error= 9.47D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10911130087     IErMin=17 ErrMin= 9.47D-07
 ErrMax= 9.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-05 0.193D-03-0.494D-03-0.146D-02-0.277D-02 0.487D-03
 Coeff-Com:  0.104D-01 0.820D-02-0.194D-01-0.246D-01 0.431D-01 0.187D+00
 Coeff-Com:  0.110D+00-0.413D+00-0.201D+00 0.333D+00 0.970D+00
 Coeff:     -0.678D-05 0.193D-03-0.494D-03-0.146D-02-0.277D-02 0.487D-03
 Coeff:      0.104D-01 0.820D-02-0.194D-01-0.246D-01 0.431D-01 0.187D+00
 Coeff:      0.110D+00-0.413D+00-0.201D+00 0.333D+00 0.970D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.76D-07 MaxDP=1.43D-04 DE=-2.36D-08 OVMax= 7.79D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.24D+00  1.12D+00  1.03D+00  9.74D-01  8.93D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  2.87D+00  1.55D+00
                    CP:  1.40D+00  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.13D+00
 E= -2905.10911130268     Delta-E=       -0.000000001813 Rises=F Damp=F
 DIIS: error= 2.66D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10911130268     IErMin=18 ErrMin= 2.66D-07
 ErrMax= 2.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.666D-06 0.119D-04-0.277D-04 0.566D-04-0.579D-03 0.150D-03
 Coeff-Com: -0.183D-02 0.239D-02 0.136D-02-0.436D-02-0.459D-02 0.191D-01
 Coeff-Com:  0.782D-01 0.479D-01-0.168D+00-0.169D+00 0.225D+00 0.975D+00
 Coeff:     -0.666D-06 0.119D-04-0.277D-04 0.566D-04-0.579D-03 0.150D-03
 Coeff:     -0.183D-02 0.239D-02 0.136D-02-0.436D-02-0.459D-02 0.191D-01
 Coeff:      0.782D-01 0.479D-01-0.168D+00-0.169D+00 0.225D+00 0.975D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=4.33D-05 DE=-1.81D-09 OVMax= 1.90D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.25D-08    CP:  1.24D+00  1.12D+00  1.03D+00  9.74D-01  8.92D-01
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.87D+00  1.55D+00
                    CP:  1.40D+00  2.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.22D+00  1.47D+00
 E= -2905.10911130281     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10911130281     IErMin=19 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 2.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.628D-06-0.232D-04 0.650D-04 0.204D-03 0.319D-03-0.589D-04
 Coeff-Com: -0.170D-02-0.850D-03 0.317D-02 0.296D-02-0.976D-02-0.281D-01
 Coeff-Com: -0.498D-02 0.791D-01 0.383D-02-0.814D-01-0.134D+00 0.221D+00
 Coeff-Com:  0.950D+00
 Coeff:      0.628D-06-0.232D-04 0.650D-04 0.204D-03 0.319D-03-0.589D-04
 Coeff:     -0.170D-02-0.850D-03 0.317D-02 0.296D-02-0.976D-02-0.281D-01
 Coeff:     -0.498D-02 0.791D-01 0.383D-02-0.814D-01-0.134D+00 0.221D+00
 Coeff:      0.950D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.06D-08 MaxDP=8.89D-06 DE=-1.34D-10 OVMax= 3.88D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.24D+00  1.12D+00  1.03D+00  9.74D-01  8.92D-01
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.87D+00  1.55D+00
                    CP:  1.40D+00  2.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.26D+00  1.58D+00  1.08D+00
 E= -2905.10911130279     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10911130281     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-12 BMatP= 2.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-06-0.537D-05 0.157D-04 0.305D-04 0.130D-03-0.458D-04
 Coeff-Com: -0.101D-03-0.414D-03 0.472D-03 0.107D-02-0.191D-02-0.866D-02
 Coeff-Com: -0.100D-01 0.131D-01 0.195D-01 0.101D-02-0.562D-01-0.551D-01
 Coeff-Com:  0.223D+00 0.874D+00
 Coeff:      0.173D-06-0.537D-05 0.157D-04 0.305D-04 0.130D-03-0.458D-04
 Coeff:     -0.101D-03-0.414D-03 0.472D-03 0.107D-02-0.191D-02-0.866D-02
 Coeff:     -0.100D-01 0.131D-01 0.195D-01 0.101D-02-0.562D-01-0.551D-01
 Coeff:      0.223D+00 0.874D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=4.79D-06 DE= 1.82D-11 OVMax= 1.19D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10911130262     Delta-E=        0.000000000176 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10911130281     IErMin=20 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 6.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-05-0.952D-05-0.333D-04-0.347D-04 0.157D-04 0.328D-03
 Coeff-Com:  0.712D-04-0.644D-03-0.333D-03 0.243D-02 0.495D-02-0.164D-02
 Coeff-Com: -0.182D-01 0.427D-02 0.227D-01 0.265D-01-0.792D-01-0.249D+00
 Coeff-Com:  0.191D+00 0.110D+01
 Coeff:      0.273D-05-0.952D-05-0.333D-04-0.347D-04 0.157D-04 0.328D-03
 Coeff:      0.712D-04-0.644D-03-0.333D-03 0.243D-02 0.495D-02-0.164D-02
 Coeff:     -0.182D-01 0.427D-02 0.227D-01 0.265D-01-0.792D-01-0.249D+00
 Coeff:      0.191D+00 0.110D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=5.30D-06 DE= 1.76D-10 OVMax= 1.46D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.00D+00
 E= -2905.10911130272     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10911130281     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-05 0.208D-05-0.305D-04 0.411D-04-0.803D-04 0.856D-04
 Coeff-Com: -0.597D-04-0.218D-03 0.103D-02 0.302D-02 0.383D-02-0.458D-02
 Coeff-Com: -0.827D-02-0.177D-02 0.260D-01 0.266D-01-0.114D+00-0.466D+00
 Coeff-Com:  0.187D-01 0.152D+01
 Coeff:     -0.181D-05 0.208D-05-0.305D-04 0.411D-04-0.803D-04 0.856D-04
 Coeff:     -0.597D-04-0.218D-03 0.103D-02 0.302D-02 0.383D-02-0.458D-02
 Coeff:     -0.827D-02-0.177D-02 0.260D-01 0.266D-01-0.114D+00-0.466D+00
 Coeff:      0.187D-01 0.152D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=3.92D-06 DE=-1.06D-10 OVMax= 2.05D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.58D-09    CP:  1.00D+00  1.63D+00
 E= -2905.10911130273     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 7.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10911130281     IErMin=20 ErrMin= 7.92D-08
 ErrMax= 7.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-13 BMatP= 1.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-05 0.509D-05 0.837D-05-0.438D-04-0.460D-04 0.184D-03
 Coeff-Com:  0.176D-03-0.134D-02-0.316D-02-0.493D-03 0.101D-01 0.437D-03
 Coeff-Com: -0.104D-01-0.221D-01 0.370D-01 0.175D+00-0.257D-01-0.674D+00
 Coeff-Com: -0.268D+00 0.178D+01
 Coeff:      0.244D-05 0.509D-05 0.837D-05-0.438D-04-0.460D-04 0.184D-03
 Coeff:      0.176D-03-0.134D-02-0.316D-02-0.493D-03 0.101D-01 0.437D-03
 Coeff:     -0.104D-01-0.221D-01 0.370D-01 0.175D+00-0.257D-01-0.674D+00
 Coeff:     -0.268D+00 0.178D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=2.85D-06 DE=-6.37D-12 OVMax= 2.30D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.71D+00  1.87D+00
 E= -2905.10911130271     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 4.32D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10911130281     IErMin=20 ErrMin= 4.32D-08
 ErrMax= 4.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-13 BMatP= 9.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04 0.420D-05 0.393D-04-0.749D-04 0.611D-05 0.216D-03
 Coeff-Com: -0.492D-03-0.220D-02-0.276D-02 0.358D-02 0.532D-02 0.367D-04
 Coeff-Com: -0.167D-01-0.862D-02 0.761D-01 0.221D+00-0.690D-01-0.762D+00
 Coeff-Com:  0.155D+00 0.140D+01
 Coeff:      0.182D-04 0.420D-05 0.393D-04-0.749D-04 0.611D-05 0.216D-03
 Coeff:     -0.492D-03-0.220D-02-0.276D-02 0.358D-02 0.532D-02 0.367D-04
 Coeff:     -0.167D-01-0.862D-02 0.761D-01 0.221D+00-0.690D-01-0.762D+00
 Coeff:      0.155D+00 0.140D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.98D-09 MaxDP=1.04D-06 DE= 1.46D-11 OVMax= 1.58D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.73D-09    CP:  1.00D+00  1.74D+00  2.10D+00  1.43D+00
 E= -2905.10911130272     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.91D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2905.10911130281     IErMin=20 ErrMin= 1.91D-08
 ErrMax= 1.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 4.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04 0.210D-04 0.201D-04-0.724D-04-0.332D-04 0.497D-03
 Coeff-Com:  0.876D-03-0.474D-03-0.373D-02 0.114D-02 0.478D-02 0.603D-02
 Coeff-Com: -0.198D-01-0.633D-01 0.640D-01 0.299D+00-0.584D-01-0.786D+00
 Coeff-Com:  0.315D+00 0.124D+01
 Coeff:     -0.121D-04 0.210D-04 0.201D-04-0.724D-04-0.332D-04 0.497D-03
 Coeff:      0.876D-03-0.474D-03-0.373D-02 0.114D-02 0.478D-02 0.603D-02
 Coeff:     -0.198D-01-0.633D-01 0.640D-01 0.299D+00-0.584D-01-0.786D+00
 Coeff:      0.315D+00 0.124D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.29D-09 MaxDP=1.42D-06 DE=-4.55D-12 OVMax= 9.37D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  1.88D+00  1.91D+00  1.35D+00  2.06D+00
 E= -2905.10911130270     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 5.60D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2905.10911130281     IErMin=20 ErrMin= 5.60D-09
 ErrMax= 5.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-14 BMatP= 1.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-05 0.252D-05-0.676D-05-0.168D-04 0.187D-03 0.551D-03
 Coeff-Com:  0.162D-03-0.173D-02-0.619D-04 0.173D-02 0.277D-02-0.560D-02
 Coeff-Com: -0.204D-01-0.254D-01 0.515D-01 0.156D+00-0.131D+00-0.361D+00
 Coeff-Com:  0.162D+00 0.117D+01
 Coeff:     -0.694D-05 0.252D-05-0.676D-05-0.168D-04 0.187D-03 0.551D-03
 Coeff:      0.162D-03-0.173D-02-0.619D-04 0.173D-02 0.277D-02-0.560D-02
 Coeff:     -0.204D-01-0.254D-01 0.515D-01 0.156D+00-0.131D+00-0.361D+00
 Coeff:      0.162D+00 0.117D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.82D-09 MaxDP=1.13D-06 DE= 1.91D-11 OVMax= 4.15D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.41D-10    CP:  1.00D+00  1.90D+00  1.74D+00  1.33D+00  2.68D+00
                    CP:  1.31D+00
 E= -2905.10911130270     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.93D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2905.10911130281     IErMin=20 ErrMin= 2.93D-09
 ErrMax= 2.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-15 BMatP= 3.91D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.487D-05 0.671D-06-0.253D-04-0.457D-04 0.109D-03 0.330D-03
 Coeff-Com:  0.802D-04-0.504D-03-0.490D-03-0.121D-03 0.323D-02 0.786D-02
 Coeff-Com: -0.279D-01-0.563D-01 0.735D-01 0.147D+00-0.182D+00-0.251D+00
 Coeff-Com:  0.263D+00 0.102D+01
 Coeff:      0.487D-05 0.671D-06-0.253D-04-0.457D-04 0.109D-03 0.330D-03
 Coeff:      0.802D-04-0.504D-03-0.490D-03-0.121D-03 0.323D-02 0.786D-02
 Coeff:     -0.279D-01-0.563D-01 0.735D-01 0.147D+00-0.182D+00-0.251D+00
 Coeff:      0.263D+00 0.102D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.53D-09 MaxDP=4.52D-07 DE= 9.09D-13 OVMax= 1.30D-07

 Error on total polarization charges =  0.01666
 SCF Done:  E(UBHandHLYP) =  -2905.10911130     A.U. after   27 cycles
            NFock= 27  Conv=0.15D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900720429385D+03 PE=-1.123026432218D+04 EE= 3.246449087846D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Aug  5 17:01:52 2021, MaxMem=  4294967296 cpu:     12858.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10989500D+03


 **** Warning!!: The largest beta MO coefficient is  0.11192243D+03

 Leave Link  801 at Thu Aug  5 17:01:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 17:01:54 2021, MaxMem=  4294967296 cpu:        21.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 17:01:54 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 17:16:51 2021, MaxMem=  4294967296 cpu:     14269.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.63D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.51D+01 4.72D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.25D-01 1.67D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.77D-03 7.29D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.90D-05 6.99D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.20D-07 5.01D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.71D-09 5.05D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.50D-11 4.70D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.02D-13 4.07D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.26D-15 8.59D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.12D-16 1.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 18:41:37 2021, MaxMem=  4294967296 cpu:     80878.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Thu Aug  5 18:41:59 2021, MaxMem=  4294967296 cpu:       336.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 18:41:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 18:52:07 2021, MaxMem=  4294967296 cpu:      9713.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.22152858D+00-2.95333436D+00-1.21428336D+00
 Polarizability= 2.37552302D+02 3.03093314D+00 2.11575188D+02
                -2.25252711D+00 4.27873267D+00 2.00046415D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000057421   -0.000137870   -0.000055250
      2        6           0.000097448   -0.000030923    0.000018927
      3        6          -0.000060121   -0.000004283   -0.000060029
      4        1          -0.000037839    0.000005406    0.000001868
      5        1          -0.000000498    0.000018212    0.000017873
      6        1          -0.000002395    0.000003113    0.000023005
      7        6           0.000002454    0.000031217    0.000127650
      8        1           0.000006379   -0.000171504   -0.000036437
      9        1           0.000004908   -0.000001542   -0.000007837
     10        1           0.000002555    0.000010523   -0.000017454
     11        6          -0.000125119    0.000019186   -0.000278361
     12        8           0.000195839    0.000239699   -0.000003211
     13        7          -0.000200531    0.000261652    0.000400432
     14        1           0.000231782    0.000134884    0.000012170
     15        1          -0.000115134   -0.000029399   -0.000184830
     16       29          -0.000049450    0.000426134   -0.000109540
     17        1           0.000006249   -0.000097207    0.000073207
     18        1          -0.000102188    0.000100492    0.000187348
     19        1          -0.000097950    0.000101848   -0.000237816
     20        6           0.000070653   -0.000386607   -0.000166327
     21        6          -0.001082745   -0.000132026   -0.000283636
     22        1          -0.000088758   -0.000315170    0.000450416
     23        6           0.000964507   -0.000236645   -0.000607025
     24        1           0.000189734    0.000142437   -0.000134352
     25        8          -0.000662577    0.000605864   -0.000229698
     26        6           0.000164498   -0.000109421    0.000293702
     27        1          -0.000049464   -0.000017275    0.000036298
     28        7          -0.001668653    0.001036334   -0.000804772
     29        6          -0.001465716    0.000509108    0.000144611
     30        8           0.002171948   -0.001257569   -0.000117340
     31        1          -0.000007559   -0.000157593   -0.000042059
     32        1           0.000245364   -0.000132592    0.000052717
     33       17          -0.000009014   -0.000150107   -0.000097653
     34        1          -0.000194434   -0.000064270    0.000224541
     35        1          -0.000055811    0.000069034    0.000110734
     36        8           0.000086587   -0.000061902    0.000118172
     37        1           0.000068629    0.000035987    0.000092178
     38        1           0.000683162   -0.000089243    0.000303156
     39        1           0.000112525    0.000069728    0.000682035
     40        1           0.000713318   -0.000237713    0.000102588
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002171948 RMS     0.000411906
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Aug  5 18:52:07 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001990912 RMS     0.000325806
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32581D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.53D-04 DEPred=-1.44D-04 R=-3.84D+00
 Trust test=-3.84D+00 RLast= 1.33D+00 DXMaxT set to 3.48D-01
 ITU= -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.90254.
 Iteration  1 RMS(Cart)=  0.24925871 RMS(Int)=  0.01758844
 Iteration  2 RMS(Cart)=  0.04484992 RMS(Int)=  0.00048470
 Iteration  3 RMS(Cart)=  0.00124115 RMS(Int)=  0.00014440
 Iteration  4 RMS(Cart)=  0.00000051 RMS(Int)=  0.00014440
 ITry= 1 IFail=0 DXMaxC= 1.46D+00 DCOld= 1.00D+10 DXMaxT= 3.48D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91567   0.00030   0.00046   0.00000   0.00046   2.91612
    R2        2.86179   0.00015   0.00096   0.00000   0.00096   2.86275
    R3        2.78660  -0.00020  -0.00114   0.00000  -0.00114   2.78546
    R4        2.05345   0.00007  -0.00008   0.00000  -0.00008   2.05336
    R5        2.88134   0.00011  -0.00008   0.00000  -0.00008   2.88126
    R6        2.88290   0.00013   0.00013   0.00000   0.00013   2.88303
    R7        2.05539   0.00025   0.00040   0.00000   0.00040   2.05579
    R8        2.05258   0.00001  -0.00004   0.00000  -0.00004   2.05253
    R9        2.05111  -0.00001   0.00001   0.00000   0.00001   2.05112
   R10        2.04685  -0.00002   0.00006   0.00000   0.00006   2.04691
   R11        2.05367   0.00002   0.00007   0.00000   0.00007   2.05374
   R12        2.05259   0.00001   0.00004   0.00000   0.00004   2.05263
   R13        2.04996  -0.00001  -0.00007   0.00000  -0.00007   2.04989
   R14        2.28066   0.00020   0.00047   0.00000   0.00047   2.28113
   R15        2.47095  -0.00025  -0.00030   0.00000  -0.00030   2.47065
   R16        1.90557   0.00000  -0.00017   0.00000  -0.00017   1.90539
   R17        1.90943  -0.00006  -0.00016   0.00000  -0.00016   1.90927
   R18        3.82483   0.00004  -0.00051   0.00000  -0.00051   3.82432
   R19        3.84804  -0.00010  -0.00452   0.00000  -0.00431   3.84373
   R20        3.89119   0.00051   0.01539   0.00000   0.01519   3.90638
   R21        4.31875  -0.00014   0.00295   0.00000   0.00295   4.32170
   R22        2.05057   0.00011   0.00043   0.00000   0.00043   2.05099
   R23        2.05106   0.00010   0.00092   0.00000   0.00092   2.05198
   R24        2.05301   0.00022   0.00026   0.00000   0.00026   2.05327
   R25        2.87960  -0.00018   0.00014   0.00000   0.00014   2.87974
   R26        2.05015  -0.00005  -0.00017   0.00000  -0.00017   2.04997
   R27        2.88565  -0.00044  -0.00302   0.00000  -0.00302   2.88263
   R28        2.91072   0.00090  -0.00460   0.00000  -0.00460   2.90612
   R29        2.05458  -0.00039   0.00022   0.00000   0.00022   2.05480
   R30        2.05327  -0.00027  -0.00061   0.00000  -0.00061   2.05266
   R31        2.04911   0.00016   0.00039   0.00000   0.00039   2.04951
   R32        2.45278  -0.00079  -0.00096   0.00000  -0.00096   2.45182
   R33        1.81615   0.00008   0.00014   0.00000   0.00014   1.81629
   R34        2.78128   0.00108   0.00126   0.00000   0.00151   2.78279
   R35        2.85078  -0.00012   0.00197   0.00000   0.00192   2.85270
   R36        2.05008   0.00062   0.00431   0.00000   0.00431   2.05439
   R37        1.90309   0.00032   0.00067   0.00000   0.00067   1.90376
   R38        1.90668  -0.00014   0.00129   0.00000   0.00129   1.90797
   R39        2.29950  -0.00199  -0.00226   0.00000  -0.00252   2.29698
   R40        1.81495  -0.00003  -0.00006   0.00000  -0.00006   1.81489
    A1        2.02211   0.00038  -0.00002   0.00000  -0.00002   2.02209
    A2        1.96221  -0.00005  -0.00141   0.00000  -0.00141   1.96080
    A3        1.89483  -0.00006   0.00081   0.00000   0.00081   1.89564
    A4        1.88108  -0.00029  -0.00082   0.00000  -0.00082   1.88026
    A5        1.82818  -0.00007   0.00090   0.00000   0.00090   1.82908
    A6        1.86476   0.00008   0.00080   0.00000   0.00080   1.86556
    A7        1.97230  -0.00006   0.00015   0.00000   0.00015   1.97246
    A8        1.96906   0.00010  -0.00035   0.00000  -0.00035   1.96871
    A9        1.81221   0.00007   0.00043   0.00000   0.00043   1.81264
   A10        1.94890  -0.00005   0.00021   0.00000   0.00021   1.94911
   A11        1.86582  -0.00001   0.00035   0.00000   0.00035   1.86618
   A12        1.88510  -0.00004  -0.00080   0.00000  -0.00080   1.88431
   A13        1.94084   0.00004  -0.00008   0.00000  -0.00008   1.94077
   A14        1.90801  -0.00001   0.00020   0.00000   0.00020   1.90821
   A15        1.95298  -0.00001  -0.00009   0.00000  -0.00009   1.95289
   A16        1.88239  -0.00003  -0.00021   0.00000  -0.00021   1.88218
   A17        1.89125  -0.00001   0.00005   0.00000   0.00005   1.89130
   A18        1.88625   0.00001   0.00012   0.00000   0.00012   1.88637
   A19        1.96662   0.00026   0.00004   0.00000   0.00004   1.96666
   A20        1.94306  -0.00005   0.00001   0.00000   0.00001   1.94307
   A21        1.91559  -0.00005   0.00006   0.00000   0.00006   1.91566
   A22        1.88731  -0.00009  -0.00021   0.00000  -0.00021   1.88710
   A23        1.86872  -0.00008   0.00025   0.00000   0.00025   1.86897
   A24        1.87900   0.00001  -0.00015   0.00000  -0.00015   1.87884
   A25        2.14661  -0.00018   0.00085   0.00000   0.00085   2.14745
   A26        1.99282   0.00023  -0.00051   0.00000  -0.00051   1.99231
   A27        2.14299  -0.00006  -0.00029   0.00000  -0.00029   2.14269
   A28        1.89901   0.00002   0.00243   0.00000   0.00245   1.90146
   A29        1.92416  -0.00013  -0.00132   0.00000  -0.00134   1.92282
   A30        1.98905   0.00008   0.00038   0.00000   0.00039   1.98944
   A31        1.85326   0.00012   0.00229   0.00000   0.00229   1.85555
   A32        1.92680  -0.00003  -0.00403   0.00000  -0.00403   1.92277
   A33        1.86672  -0.00005   0.00031   0.00000   0.00031   1.86703
   A34        1.58978  -0.00008  -0.01108   0.00000  -0.01136   1.57842
   A35        1.66626  -0.00022  -0.00649   0.00000  -0.00641   1.65985
   A36        1.40113  -0.00013  -0.00524   0.00000  -0.00478   1.39635
   A37        1.66921   0.00014   0.00160   0.00000   0.00119   1.67040
   A38        2.73661   0.00013   0.02614   0.00000   0.02624   2.76285
   A39        1.88670   0.00005   0.00162   0.00000   0.00162   1.88832
   A40        1.94261  -0.00016   0.00143   0.00000   0.00143   1.94404
   A41        1.88568   0.00014   0.00002   0.00000   0.00002   1.88570
   A42        1.95670   0.00005  -0.00350   0.00000  -0.00350   1.95321
   A43        1.87425  -0.00003   0.00007   0.00000   0.00007   1.87431
   A44        1.91524  -0.00004   0.00043   0.00000   0.00043   1.91567
   A45        1.88464   0.00046  -0.00040   0.00000  -0.00040   1.88425
   A46        1.88866  -0.00045  -0.00126   0.00000  -0.00125   1.88740
   A47        1.84272  -0.00045  -0.00292   0.00000  -0.00292   1.83980
   A48        1.95534  -0.00070  -0.00625   0.00000  -0.00625   1.94909
   A49        1.93093  -0.00062  -0.00058   0.00000  -0.00058   1.93035
   A50        1.95612   0.00174   0.01116   0.00000   0.01116   1.96728
   A51        1.96303   0.00010  -0.00276   0.00000  -0.00276   1.96027
   A52        1.95839   0.00000   0.00114   0.00000   0.00114   1.95953
   A53        1.91214  -0.00026  -0.00015   0.00000  -0.00015   1.91199
   A54        1.88476  -0.00012   0.00177   0.00000   0.00177   1.88653
   A55        1.86435   0.00024  -0.00013   0.00000  -0.00013   1.86422
   A56        1.87685   0.00006   0.00019   0.00000   0.00019   1.87704
   A57        1.93400   0.00014  -0.00036   0.00000  -0.00036   1.93365
   A58        1.99148   0.00119   0.01620   0.00000   0.01590   2.00738
   A59        1.95604  -0.00029   0.02331   0.00000   0.02300   1.97904
   A60        1.89132  -0.00062  -0.00465   0.00000  -0.00452   1.88680
   A61        1.88034  -0.00046  -0.00511   0.00000  -0.00436   1.87598
   A62        1.89650  -0.00013  -0.01623   0.00000  -0.01631   1.88018
   A63        1.84156   0.00025  -0.01815   0.00000  -0.01826   1.82330
   A64        1.99475  -0.00019  -0.01330   0.00000  -0.01210   1.98265
   A65        1.90086  -0.00008   0.00252   0.00000   0.00217   1.90303
   A66        1.83574   0.00050   0.01361   0.00000   0.01330   1.84904
   A67        1.93821   0.00005  -0.00305   0.00000  -0.00354   1.93467
   A68        1.93981  -0.00026  -0.00576   0.00000  -0.00613   1.93368
   A69        1.84602   0.00001   0.00826   0.00000   0.00855   1.85457
   A70        1.99966  -0.00006   0.00550   0.00000   0.00526   2.00492
   A71        2.14312  -0.00065  -0.00112   0.00000  -0.00135   2.14176
   A72        2.14030   0.00071  -0.00483   0.00000  -0.00433   2.13597
   A73        2.00812   0.00007  -0.00678   0.00000  -0.00628   2.00184
   A74        1.91990  -0.00021  -0.00050   0.00000  -0.00050   1.91940
   A75        2.99091  -0.00022  -0.01633   0.00000  -0.01613   2.97478
   A76        2.99845   0.00070   0.05103   0.00000   0.05105   3.04950
    D1       -1.35672  -0.00008  -0.00460   0.00000  -0.00460  -1.36132
    D2        0.87487  -0.00012  -0.00448   0.00000  -0.00448   0.87039
    D3        2.91133  -0.00008  -0.00535   0.00000  -0.00535   2.90599
    D4        2.75270   0.00005  -0.00222   0.00000  -0.00222   2.75048
    D5       -1.29889   0.00001  -0.00210   0.00000  -0.00210  -1.30099
    D6        0.73757   0.00006  -0.00296   0.00000  -0.00296   0.73460
    D7        0.69342   0.00002  -0.00288   0.00000  -0.00288   0.69054
    D8        2.92502  -0.00002  -0.00276   0.00000  -0.00276   2.92226
    D9       -1.32171   0.00002  -0.00362   0.00000  -0.00362  -1.32533
   D10       -2.38218  -0.00010   0.00794   0.00000   0.00794  -2.37424
   D11        0.80075  -0.00002   0.00682   0.00000   0.00682   0.80758
   D12       -0.16712  -0.00013   0.00533   0.00000   0.00533  -0.16179
   D13        3.01581  -0.00005   0.00421   0.00000   0.00421   3.02002
   D14        1.81415  -0.00019   0.00630   0.00000   0.00630   1.82045
   D15       -1.28610  -0.00011   0.00518   0.00000   0.00518  -1.28092
   D16       -1.36334  -0.00007  -0.01244   0.00000  -0.01243  -1.37577
   D17        0.66243   0.00001  -0.00901   0.00000  -0.00901   0.65342
   D18        2.76156  -0.00010  -0.00931   0.00000  -0.00932   2.75224
   D19        2.67029  -0.00030  -0.01072   0.00000  -0.01071   2.65958
   D20       -1.58712  -0.00022  -0.00730   0.00000  -0.00729  -1.59441
   D21        0.51201  -0.00033  -0.00759   0.00000  -0.00760   0.50441
   D22        0.71362  -0.00012  -0.01175   0.00000  -0.01174   0.70188
   D23        2.73939  -0.00004  -0.00833   0.00000  -0.00832   2.73107
   D24       -1.44466  -0.00015  -0.00862   0.00000  -0.00863  -1.45329
   D25       -0.90360  -0.00001  -0.00270   0.00000  -0.00270  -0.90630
   D26       -2.98014   0.00001  -0.00253   0.00000  -0.00253  -2.98267
   D27        1.21412   0.00001  -0.00276   0.00000  -0.00276   1.21136
   D28        3.13751  -0.00005  -0.00253   0.00000  -0.00253   3.13498
   D29        1.06096  -0.00004  -0.00236   0.00000  -0.00236   1.05861
   D30       -1.02796  -0.00004  -0.00259   0.00000  -0.00259  -1.03054
   D31        1.07924   0.00003  -0.00190   0.00000  -0.00190   1.07735
   D32       -0.99730   0.00005  -0.00172   0.00000  -0.00172  -0.99902
   D33       -3.08622   0.00005  -0.00195   0.00000  -0.00195  -3.08817
   D34        0.92710   0.00005  -0.00305   0.00000  -0.00305   0.92405
   D35       -1.19678   0.00003  -0.00281   0.00000  -0.00281  -1.19959
   D36        3.00782   0.00009  -0.00266   0.00000  -0.00266   3.00515
   D37       -3.11228   0.00001  -0.00295   0.00000  -0.00295  -3.11523
   D38        1.04702  -0.00001  -0.00272   0.00000  -0.00272   1.04431
   D39       -1.03157   0.00005  -0.00257   0.00000  -0.00257  -1.03413
   D40       -1.06561  -0.00006  -0.00289   0.00000  -0.00289  -1.06851
   D41        3.09369  -0.00008  -0.00266   0.00000  -0.00266   3.09103
   D42        1.01510  -0.00002  -0.00251   0.00000  -0.00251   1.01259
   D43        3.09581  -0.00006  -0.00065   0.00000  -0.00065   3.09516
   D44       -0.00454   0.00003  -0.00179   0.00000  -0.00179  -0.00633
   D45       -2.16655   0.00006   0.01828   0.00000   0.01833  -2.14822
   D46        1.36402   0.00002  -0.00402   0.00000  -0.00401   1.36002
   D47        1.97346   0.00001   0.01790   0.00000   0.01792   1.99138
   D48       -0.77915  -0.00003  -0.00440   0.00000  -0.00442  -0.78357
   D49       -0.03547  -0.00009   0.01707   0.00000   0.01710  -0.01838
   D50       -2.78809  -0.00013  -0.00523   0.00000  -0.00524  -2.79332
   D51       -2.11185  -0.00013  -0.18853   0.00000  -0.18859  -2.30044
   D52        1.97178   0.00027  -0.17052   0.00000  -0.17069   1.80109
   D53       -0.03453  -0.00011  -0.18962   0.00000  -0.18950  -0.22403
   D54        1.96545  -0.00026  -0.19313   0.00000  -0.19314   1.77231
   D55       -0.23411   0.00014  -0.17511   0.00000  -0.17523  -0.40934
   D56       -2.24041  -0.00024  -0.19422   0.00000  -0.19405  -2.43446
   D57       -0.04290  -0.00017  -0.18172   0.00000  -0.18175  -0.22465
   D58       -2.24246   0.00024  -0.16371   0.00000  -0.16384  -2.40630
   D59        2.03442  -0.00015  -0.18281   0.00000  -0.18266   1.85176
   D60       -0.00502  -0.00009  -0.20569   0.00000  -0.20584  -0.21085
   D61       -2.18378   0.00004  -0.19405   0.00000  -0.19414  -2.37792
   D62        2.12732  -0.00018  -0.21148   0.00000  -0.21156   1.91576
   D63        2.73416   0.00003  -0.17830   0.00000  -0.17834   2.55582
   D64        0.55540   0.00016  -0.16666   0.00000  -0.16665   0.38875
   D65       -1.41669  -0.00006  -0.18409   0.00000  -0.18407  -1.60076
   D66        3.01144   0.00083   0.16932   0.00000   0.16936  -3.10239
   D67        0.01299   0.00012   0.11828   0.00000   0.11831   0.13130
   D68       -1.41064   0.00013   0.14192   0.00000   0.14175  -1.26889
   D69       -1.00350  -0.00011  -0.04011   0.00000  -0.04011  -1.04360
   D70       -3.08160   0.00056  -0.03461   0.00000  -0.03461  -3.11621
   D71        1.00511  -0.00072  -0.04413   0.00000  -0.04413   0.96098
   D72       -3.11922  -0.00010  -0.04075   0.00000  -0.04075   3.12321
   D73        1.08586   0.00058  -0.03526   0.00000  -0.03526   1.05061
   D74       -1.11061  -0.00071  -0.04477   0.00000  -0.04477  -1.15539
   D75        1.08290  -0.00007  -0.03889   0.00000  -0.03889   1.04400
   D76       -0.99520   0.00061  -0.03340   0.00000  -0.03340  -1.02860
   D77        3.09150  -0.00068  -0.04292   0.00000  -0.04292   3.04859
   D78       -3.10281  -0.00006  -0.00157   0.00000  -0.00157  -3.10438
   D79        1.05113   0.00003  -0.00270   0.00000  -0.00270   1.04843
   D80       -1.03220   0.00013  -0.00357   0.00000  -0.00357  -1.03577
   D81       -1.02707  -0.00020  -0.00658   0.00000  -0.00658  -1.03365
   D82        3.12687  -0.00011  -0.00770   0.00000  -0.00770   3.11916
   D83        1.04354  -0.00001  -0.00858   0.00000  -0.00858   1.03496
   D84        1.15558  -0.00021  -0.00356   0.00000  -0.00356   1.15202
   D85       -0.97367  -0.00013  -0.00468   0.00000  -0.00468  -0.97835
   D86       -3.05700  -0.00002  -0.00556   0.00000  -0.00556  -3.06256
   D87       -3.09710  -0.00022  -0.03069   0.00000  -0.03088  -3.12798
   D88       -0.95404  -0.00015  -0.00522   0.00000  -0.00502  -0.95906
   D89        1.07093  -0.00039  -0.01713   0.00000  -0.01714   1.05380
   D90        1.15136  -0.00020  -0.02830   0.00000  -0.02849   1.12287
   D91       -2.98876  -0.00012  -0.00283   0.00000  -0.00263  -2.99139
   D92       -0.96379  -0.00037  -0.01474   0.00000  -0.01475  -0.97854
   D93       -1.04468  -0.00012  -0.02808   0.00000  -0.02827  -1.07295
   D94        1.09838  -0.00004  -0.00261   0.00000  -0.00241   1.09597
   D95        3.12335  -0.00029  -0.01452   0.00000  -0.01452   3.10883
   D96        3.11943   0.00005  -0.02428   0.00000  -0.02427   3.09516
   D97       -0.00707   0.00015  -0.00516   0.00000  -0.00517  -0.01223
   D98        2.18202   0.00017   0.28543   0.00000   0.28546   2.46748
   D99       -1.94234  -0.00004   0.27640   0.00000   0.27647  -1.66587
   D100       0.10765  -0.00016   0.28110   0.00000   0.28099   0.38864
   D101      -0.00176   0.00006   0.24691   0.00000   0.24703   0.24527
   D102       2.15707  -0.00015   0.23788   0.00000   0.23803   2.39510
   D103      -2.07613  -0.00027   0.24258   0.00000   0.24255  -1.83358
   D104      -1.98889   0.00007   0.27824   0.00000   0.27822  -1.71066
   D105       0.16994  -0.00014   0.26922   0.00000   0.26923   0.43917
   D106       2.21992  -0.00026   0.27392   0.00000   0.27375   2.49368
   D107       0.96589  -0.00081  -0.17842   0.00000  -0.17840   0.78749
   D108      -2.19078  -0.00093  -0.19742   0.00000  -0.19740  -2.38818
   D109      -3.11251   0.00018  -0.14447   0.00000  -0.14454   3.02613
   D110       0.01401   0.00006  -0.16347   0.00000  -0.16354  -0.14954
   D111      -1.08899  -0.00006  -0.17381   0.00000  -0.17376  -1.26275
   D112       2.03753  -0.00018  -0.19281   0.00000  -0.19277   1.84477
   D113       3.10627  -0.00026  -0.02359   0.00000  -0.02360   3.08267
   D114      -0.01902  -0.00014  -0.00316   0.00000  -0.00317  -0.02218
         Item               Value     Threshold  Converged?
 Maximum Force            0.001991     0.000450     NO 
 RMS     Force            0.000326     0.000300     NO 
 Maximum Displacement     1.457186     0.001800     NO 
 RMS     Displacement     0.275815     0.001200     NO 
 Predicted change in Energy=-1.001571D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 18:52:08 2021, MaxMem=  4294967296 cpu:        16.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.717689    0.214320    0.097418
      2          6           0       -3.923677   -0.687156    0.435401
      3          6           0       -5.177378   -0.326166   -0.353663
      4          1           0       -5.405121    0.732258   -0.266476
      5          1           0       -6.022418   -0.881721    0.040509
      6          1           0       -5.076743   -0.568126   -1.404662
      7          6           0       -3.598861   -2.173937    0.327978
      8          1           0       -2.722329   -2.454237    0.906117
      9          1           0       -3.431142   -2.468142   -0.704086
     10          1           0       -4.430360   -2.759198    0.705838
     11          6           0       -1.997626   -0.103300   -1.197017
     12          8           0       -0.794521   -0.134508   -1.290348
     13          7           0       -1.713576    0.234815    1.176314
     14          1           0       -2.030593    0.853251    1.906854
     15          1           0       -1.633252   -0.681223    1.594898
     16         29           0        0.140025    0.769610    0.565015
     17          1           0        4.592019   -1.355771    0.161193
     18          1           0        5.440816    0.958278   -0.051790
     19          1           0        4.487871    1.188898   -1.512986
     20          6           0        4.985864    0.446982   -0.894814
     21          6           0        4.027317   -0.643491   -0.431876
     22          1           0        2.857758   -0.729456   -2.274050
     23          6           0        3.411352   -1.389933   -1.610995
     24          1           0        2.743204   -2.184544   -1.291545
     25          8           0        2.768184   -2.140623    1.644899
     26          6           0        2.969513   -0.064637    0.522572
     27          1           0        5.779743    0.008864   -1.490295
     28          7           0        2.062527    0.926474   -0.080420
     29          6           0        2.114614   -1.120330    1.180981
     30          8           0        0.910561   -1.002689    1.298774
     31          1           0        2.174383   -2.754125    2.086267
     32          1           0        4.197909   -1.842975   -2.204572
     33         17           0       -0.316620    3.008293    0.465555
     34          1           0       -4.131420   -0.463722    1.479622
     35          1           0       -3.070826    1.234660   -0.024575
     36          8           0       -2.791752   -0.294609   -2.217848
     37          1           0       -2.273988   -0.449766   -3.011708
     38          1           0        3.487085    0.418943    1.347272
     39          1           0        2.390956    1.863476    0.090079
     40          1           0        2.028077    0.817149   -1.083545
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543146   0.000000
     3  C    2.558450   1.524698   0.000000
     4  H    2.760973   2.168420   1.086154   0.000000
     5  H    3.482209   2.144414   1.085406   1.755057   0.000000
     6  H    2.904066   2.174756   1.083176   1.759061   1.755324
     7  C    2.556050   1.525635   2.524007   3.473028   2.761538
     8  H    2.788407   2.188009   3.484681   4.327367   3.756684
     9  H    2.889121   2.170929   2.785713   3.785586   3.128237
    10  H    3.485000   2.150167   2.756850   3.753108   2.549947
    11  C    1.514904   2.591399   3.297232   3.629751   4.282098
    12  O    2.397113   3.615971   4.485927   4.801795   5.446138
    13  N    1.474002   2.506697   3.827983   3.994571   4.593781
    14  H    2.038233   2.849876   4.050088   4.015649   4.735825
    15  H    2.054373   2.567199   4.060022   4.437301   4.660590
    16  Cu   2.948479   4.318870   5.506312   5.607265   6.401383
    17  H    7.476703   8.546304   9.836985  10.221819  10.625703
    18  H    8.193713   9.520427  10.699858  10.850416  11.610334
    19  H    7.447369   8.835719   9.851725   9.981664  10.824371
    20  C    7.770675   9.079408  10.206963  10.413874  11.127558
    21  C    6.819905   7.998274   9.210496   9.533674  10.063652
    22  H    6.131899   7.302792   8.271272   8.627986   9.178121
    23  C    6.561818   7.647502   8.745214   9.167423   9.590713
    24  H    6.124143   7.047824   8.189555   8.715143   8.961465
    25  O    6.167273   6.953880   8.391571   8.871850   9.024056
    26  C    5.709889   6.921791   8.198049   8.449386   9.041838
    27  H    8.646931   9.917112  11.021011  11.274850  11.934300
    28  N    4.836244   6.221295   7.352550   7.472490   8.285562
    29  C    5.128992   6.099548   7.493929   7.878682   8.220031
    30  O    4.011056   4.920857   6.344386   6.734084   7.047274
    31  H    6.058016   6.647109   8.117674   8.668285   8.653241
    32  H    7.573448   8.617745   9.675876  10.129473  10.508067
    33  Cl   3.702289   5.164117   5.951193   5.622192   6.918743
    34  H    2.090183   1.087877   2.115155   2.470130   2.412808
    35  H    1.086592   2.152281   2.642355   2.399970   3.632520
    36  O    2.371697   2.911199   3.027770   3.419358   3.985233
    37  H    3.210068   3.828888   3.938293   4.328680   4.853179
    38  H    6.332711   7.548136   8.861224   9.042880   9.686589
    39  H    5.368242   6.819058   7.891205   7.885785   8.850052
    40  H    4.927511   6.324042   7.332017   7.478452   8.304223
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786541   0.000000
     8  H    3.800050   1.086794   0.000000
     9  H    2.609382   1.086206   1.759364   0.000000
    10  H    3.110115   1.084757   1.746563   1.752438   0.000000
    11  C    3.120920   3.029373   3.236552   2.808990   4.073431
    12  O    4.305638   3.826561   3.731225   3.569498   4.908470
    13  N    4.314747   3.174281   2.884716   3.713746   4.070181
    14  H    4.718631   3.757150   3.524124   4.450864   4.500123
    15  H    4.568126   2.774328   2.191823   3.422106   3.596139
    16  Cu   5.734443   4.764444   4.324652   4.984665   5.775875
    17  H    9.826355   8.233330   7.433789   8.145992   9.147107
    18  H   10.713506   9.574484   8.899425   9.532967  10.575147
    19  H    9.725262   8.949472   8.432762   8.760081  10.002274
    20  C   10.126522   9.058804   8.430697   8.909562  10.075066
    21  C    9.156195   7.815257   7.115248   7.683232   8.792208
    22  H    7.983619   7.109501   6.650241   6.711041   8.131190
    23  C    8.530282   7.315557   6.714956   6.986039   8.290661
    24  H    7.986062   6.545591   5.896991   6.208710   7.468587
    25  O    8.562444   6.501896   5.548863   6.637517   7.285843
    26  C    8.289147   6.901489   6.185010   6.946215   7.877332
    27  H   10.872146   9.799437   9.170327   9.570480  10.804230
    28  N    7.413274   6.467662   5.941154   6.487894   7.507327
    29  C    7.661991   5.872095   5.025025   6.010448   6.763752
    30  O    6.583709   4.759113   3.931801   5.000938   5.653524
    31  H    8.339305   6.062882   5.045837   6.268155   6.747462
    32  H    9.395971   8.204448   7.611814   7.800301   9.151884
    33  Cl   6.240773   6.135759   5.985045   6.407780   7.088338
    34  H    3.037043   2.129493   2.505314   3.045763   2.440762
    35  H    3.029584   3.467225   3.820419   3.781839   4.281675
    36  O    2.440752   3.265659   3.798416   2.724801   4.160189
    37  H    3.232962   3.985167   4.423603   3.276883   4.878889
    38  H    9.049122   7.613975   6.856136   7.772078   8.555581
    39  H    7.994590   7.227393   6.741976   7.300029   8.263088
    40  H    7.245728   6.526976   6.101399   6.382804   7.596285
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207123   0.000000
    13  N    2.414064   2.658097   0.000000
    14  H    3.248090   3.567301   1.008291   0.000000
    15  H    2.874291   3.054015   1.010341   1.615489   0.000000
    16  Cu   2.904527   2.265652   2.023741   2.553255   2.511989
    17  H    6.843744   5.710803   6.581866   7.196256   6.423747
    18  H    7.600586   6.450398   7.294995   7.724588   7.445937
    19  H    6.620520   5.450196   6.826460   7.368741   7.115086
    20  C    7.011652   5.823008   7.015488   7.566047   7.161299
    21  C    6.097310   4.924039   6.026239   6.663946   6.012594
    22  H    5.012667   3.828940   5.807919   6.624266   5.927921
    23  C    5.575289   4.400941   6.055889   6.857252   6.018974
    24  H    5.178415   4.088784   5.639726   6.499776   5.453888
    25  O    5.911016   5.033194   5.093962   5.662169   4.637347
    26  C    5.256514   4.178458   4.737971   5.268758   4.766078
    27  H    7.783705   6.578867   7.956865   8.558912   8.058979
    28  N    4.334981   3.279075   4.039397   4.550633   4.364649
    29  C    4.857956   3.942382   4.060970   4.648081   3.796135
    30  O    3.936422   3.219409   2.903878   3.530533   2.581088
    31  H    5.934011   5.203683   4.987785   5.543210   4.363078
    32  H    6.513546   5.355280   7.119919   7.935219   7.056067
    33  Cl   3.907932   3.631636   3.185725   3.107934   4.076943
    34  H    3.442002   4.349254   2.534940   2.516032   2.510267
    35  H    2.077623   2.942511   2.069771   2.226651   2.891353
    36  O    1.307414   2.207899   3.600428   4.348575   4.003576
    37  H    1.868025   2.291569   4.280448   5.094049   4.656708
    38  H    6.068624   5.059199   5.206727   5.562961   5.243047
    39  H    4.978400   4.005594   4.547485   4.885828   4.993418
    40  H    4.131148   2.985880   4.409766   5.041487   4.777499
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.949805   0.000000
    18  H    5.339890   2.473992   0.000000
    19  H    4.837113   3.047796   1.759654   0.000000
    20  C    5.071227   2.126072   1.085861   1.086542   0.000000
    21  C    4.254608   1.085340   2.169817   2.176823   1.523894
    22  H    4.206372   3.054560   3.802508   2.629937   2.795556
    23  C    4.483328   2.129740   3.473318   2.796225   2.523145
    24  H    4.353204   2.493076   4.323359   3.804342   3.480208
    25  O    4.067287   2.478659   4.430000   4.900538   4.250170
    26  C    2.950215   2.104792   2.735614   2.832006   2.517222
    27  H    6.050575   2.449557   1.756575   1.749837   1.084800
    28  N    2.034013   3.415457   3.378559   2.829029   3.072303
    29  C    2.801837   2.689411   4.111441   4.268763   3.874205
    30  O    2.067165   3.869353   5.117872   5.050366   4.849893
    31  H    4.343907   3.392089   5.387282   5.818444   5.199842
    32  H    5.564408   2.447353   3.745171   3.123240   2.753224
    33  Cl   2.286945   6.575137   6.133374   5.505266   6.043778
    34  H    4.539037   8.867491   9.797704   9.272488   9.465315
    35  H    3.297492   8.090985   8.516171   7.703984   8.141745
    36  O    4.179976   7.829813   8.604458   7.462609   7.924120
    37  H    4.484115   7.617755   8.382237   7.117171   7.615172
    38  H    3.455098   2.403596   2.462787   3.126576   2.697049
    39  H    2.547311   3.900421   3.184518   2.724321   3.116090
    40  H    2.506940   3.583958   3.568084   2.524521   2.986829
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.183772   0.000000
    23  C    1.525421   1.087353   0.000000
    24  H    2.182389   1.759466   1.086221   0.000000
    25  O    2.853037   4.166242   3.402653   2.936879   0.000000
    26  C    1.537853   2.876728   2.550243   2.799328   2.368516
    27  H    2.148677   3.114062   2.753267   3.751148   4.849663
    28  N    2.539431   2.861207   3.086702   3.407136   3.589117
    29  C    2.546982   3.555598   3.090201   2.764247   1.297448
    30  O    3.583063   4.078149   3.856251   3.386017   2.205778
    31  H    3.772160   4.855785   4.130479   3.472404   0.961140
    32  H    2.147165   1.743776   1.084551   1.751129   4.117176
    33  Cl   5.745494   5.617195   6.128151   6.278175   6.117042
    34  H    8.381596   7.937839   8.203853   7.609274   7.102383
    35  H    7.353706   6.638223   7.171043   6.862880   6.947929
    36  O    7.057699   5.666499   6.328231   5.921624   7.017226
    37  H    6.811719   5.192031   5.930346   5.580380   7.068697
    38  H    2.141491   3.850824   3.468301   3.780854   2.675216
    39  H    3.038914   3.539817   3.810451   4.291787   4.311911
    40  H    2.560294   2.120769   2.657606   3.092707   4.091525
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457518   0.000000
    28  N    1.472590   4.080129   0.000000
    29  C    1.509583   4.673753   2.404839   0.000000
    30  O    2.392010   5.701849   2.636450   1.215508   0.000000
    31  H    3.211031   5.781395   4.272453   1.868798   2.298896
    32  H    3.479764   2.538051   4.091665   4.040334   4.877107
    33  Cl   4.499424   7.070189   3.208178   4.844405   4.276471
    34  H    7.176243  10.357360   6.536923   6.287549   5.073930
    35  H    6.202680   9.054474   5.142900   5.821352   4.754832
    36  O    6.383960   8.607669   5.442762   6.025469   5.155107
    37  H    6.335121   8.208997   5.412194   6.106400   5.387702
    38  H    1.087135   3.670999   2.079725   2.068983   2.943105
    39  H    2.058980   4.173853   1.007427   3.188969   3.444911
    40  H    2.059966   3.859245   1.009652   2.981508   3.199390
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.830751   0.000000
    33  Cl   6.483615   7.144603   0.000000
    34  H    6.736254   9.211588   5.256987   0.000000
    35  H    6.919414   8.188940   3.312348   2.504390   0.000000
    36  O    7.016917   7.159118   4.923016   3.936317   2.688307
    37  H    7.147547   6.669179   5.280228   4.860277   3.520683
    38  H    3.512501   4.270497   4.685118   7.670609   6.749338
    39  H    5.035267   4.718928   2.963538   7.063148   5.499056
    40  H    4.777354   3.611251   3.563485   6.793369   5.224418
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960399   0.000000
    38  H    7.255551   7.276354   0.000000
    39  H    6.069952   6.060847   2.206515   0.000000
    40  H    5.074780   4.881664   2.862891   1.613653   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.27D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.730971    0.168592   -0.078941
      2          6           0        3.926310   -0.722386   -0.477212
      3          6           0        5.196213   -0.399567    0.302428
      4          1           0        5.427074    0.660728    0.255423
      5          1           0        6.031186   -0.941220   -0.130629
      6          1           0        5.114213   -0.685106    1.344068
      7          6           0        3.596834   -2.211143   -0.426124
      8          1           0        2.708352   -2.463618   -0.998816
      9          1           0        3.447170   -2.547834    0.595680
     10          1           0        4.418440   -2.783110   -0.843875
     11          6           0        2.033880   -0.200455    1.214428
     12          8           0        0.832609   -0.231059    1.329126
     13          7           0        1.706901    0.238166   -1.136827
     14          1           0        2.012960    0.885569   -1.846650
     15          1           0        1.614592   -0.659163   -1.591874
     16         29           0       -0.132466    0.753725   -0.468653
     17          1           0       -4.585686   -1.370090   -0.070144
     18          1           0       -5.419846    0.936120    0.255754
     19          1           0       -4.438629    1.101561    1.707038
     20          6           0       -4.951484    0.388148    1.067825
     21          6           0       -4.006739   -0.685481    0.541487
     22          1           0       -2.803236   -0.853165    2.355963
     23          6           0       -3.372155   -1.483118    1.676384
     24          1           0       -2.713723   -2.266093    1.311290
     25          8           0       -2.793574   -2.098705   -1.619727
     26          6           0       -2.964410   -0.070985   -0.407690
     27          1           0       -5.736032   -0.071638    1.659324
     28          7           0       -2.041794    0.890510    0.219071
     29          6           0       -2.126803   -1.101262   -1.125871
     30          8           0       -0.924650   -0.983277   -1.261396
     31          1           0       -2.210942   -2.695332   -2.097604
     32          1           0       -4.149484   -1.957762    2.265216
     33         17           0        0.336102    2.984526   -0.284030
     34          1           0        4.115442   -0.456040   -1.514885
     35          1           0        3.090953    1.181577    0.079041
     36          8           0        2.846138   -0.437466    2.211120
     37          1           0        2.342658   -0.623913    3.007431
     38          1           0       -3.495164    0.448761   -1.201433
     39          1           0       -2.369114    1.835071    0.094276
     40          1           0       -1.989031    0.738995    1.215894
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5253573      0.1905523      0.1731212
 Leave Link  202 at Thu Aug  5 18:52:08 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2162.3516492191 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2761
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.59D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     173
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    370.848 Ang**2
 GePol: Cavity volume                                =    401.621 Ang**3
 Leave Link  301 at Thu Aug  5 18:52:08 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.79D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 18:52:09 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 18:52:09 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976   -0.006958   -0.000598   -0.000249 Ang=  -0.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997073    0.075887    0.008254    0.004275 Ang=   8.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 9.75D-02
 Max alpha theta=  8.385 degrees.
 Max  beta theta=  8.427 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Thu Aug  5 18:52:12 2021, MaxMem=  4294967296 cpu:        45.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22869363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   1035.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.11D-15 for   1486    123.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    122.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.73D-12 for   2313   2297.
 E= -2905.10956525988    
 DIIS: error= 2.60D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10956525988     IErMin= 1 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 3.20D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   109.153 Goal=   None    Shift=    0.000
 Gap=   323.404 Goal=   None    Shift=    0.000
 RMSDP=7.31D-04 MaxDP=2.06D-01              OVMax= 2.76D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.41D-04    CP:  1.02D+00
 E= -2905.10967423852     Delta-E=       -0.000108978637 Rises=F Damp=F
 DIIS: error= 3.87D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10967423852     IErMin= 2 ErrMin= 3.87D-05
 ErrMax= 3.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-06 BMatP= 3.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-02 0.100D+01
 Coeff:     -0.155D-02 0.100D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.23D-05 MaxDP=9.58D-03 DE=-1.09D-04 OVMax= 4.99D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  1.02D+00  1.06D+00
 E= -2905.10967472683     Delta-E=       -0.000000488307 Rises=F Damp=F
 DIIS: error= 4.71D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10967472683     IErMin= 2 ErrMin= 3.87D-05
 ErrMax= 4.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 9.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-01 0.553D+00 0.475D+00
 Coeff:     -0.283D-01 0.553D+00 0.475D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.79D-06 MaxDP=1.92D-03 DE=-4.88D-07 OVMax= 3.18D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.02D-06    CP:  1.02D+00  1.06D+00  7.60D-01
 E= -2905.10967702057     Delta-E=       -0.000002293747 Rises=F Damp=F
 DIIS: error= 5.61D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10967702057     IErMin= 4 ErrMin= 5.61D-06
 ErrMax= 5.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 9.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.979D-02 0.139D+00 0.166D+00 0.704D+00
 Coeff:     -0.979D-02 0.139D+00 0.166D+00 0.704D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=7.35D-04 DE=-2.29D-06 OVMax= 4.21D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  1.02D+00  1.06D+00  7.70D-01  1.12D+00
 E= -2905.10967705940     Delta-E=       -0.000000038831 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10967705940     IErMin= 5 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 2.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-03-0.272D-01-0.124D-02 0.318D+00 0.711D+00
 Coeff:      0.236D-03-0.272D-01-0.124D-02 0.318D+00 0.711D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=4.10D-04 DE=-3.88D-08 OVMax= 1.82D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.26D-07    CP:  1.02D+00  1.06D+00  7.98D-01  1.15D+00  7.28D-01
 E= -2905.10967706885     Delta-E=       -0.000000009448 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10967706885     IErMin= 6 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 4.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.654D-03-0.226D-01-0.929D-02 0.133D+00 0.403D+00 0.496D+00
 Coeff:      0.654D-03-0.226D-01-0.929D-02 0.133D+00 0.403D+00 0.496D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=3.61D-05 DE=-9.45D-09 OVMax= 9.44D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.02D+00  1.06D+00  8.03D-01  1.15D+00  7.04D-01
                    CP:  1.04D+00
 E= -2905.10967707022     Delta-E=       -0.000000001364 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10967707022     IErMin= 7 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-03-0.483D-02-0.404D-02-0.152D-01 0.251D-01 0.216D+00
 Coeff-Com:  0.783D+00
 Coeff:      0.280D-03-0.483D-02-0.404D-02-0.152D-01 0.251D-01 0.216D+00
 Coeff:      0.783D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.39D-05 DE=-1.36D-09 OVMax= 1.45D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.68D-08    CP:  1.02D+00  1.06D+00  8.03D-01  1.15D+00  7.27D-01
                    CP:  1.09D+00  1.30D+00
 E= -2905.10967707123     Delta-E=       -0.000000001010 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10967707123     IErMin= 8 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-04 0.400D-02 0.148D-02-0.294D-01-0.792D-01-0.590D-01
 Coeff-Com:  0.934D-01 0.107D+01
 Coeff:     -0.901D-04 0.400D-02 0.148D-02-0.294D-01-0.792D-01-0.590D-01
 Coeff:      0.934D-01 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.99D-08 MaxDP=1.16D-05 DE=-1.01D-09 OVMax= 1.79D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.02D+00  1.06D+00  8.04D-01  1.15D+00  7.27D-01
                    CP:  1.14D+00  1.46D+00  1.29D+00
 E= -2905.10967707204     Delta-E=       -0.000000000815 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10967707204     IErMin= 9 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 5.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-03 0.394D-02 0.301D-02 0.822D-02-0.247D-01-0.153D+00
 Coeff-Com: -0.534D+00 0.121D+00 0.158D+01
 Coeff:     -0.217D-03 0.394D-02 0.301D-02 0.822D-02-0.247D-01-0.153D+00
 Coeff:     -0.534D+00 0.121D+00 0.158D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.09D-05 DE=-8.15D-10 OVMax= 3.11D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.81D-08    CP:  1.02D+00  1.06D+00  8.03D-01  1.14D+00  7.29D-01
                    CP:  1.16D+00  1.57D+00  1.87D+00  2.23D+00
 E= -2905.10967707333     Delta-E=       -0.000000001294 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10967707333     IErMin=10 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 3.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.683D-05-0.302D-02-0.564D-03 0.383D-01 0.822D-01-0.259D-01
 Coeff-Com: -0.343D+00-0.126D+01 0.680D+00 0.183D+01
 Coeff:      0.683D-05-0.302D-02-0.564D-03 0.383D-01 0.822D-01-0.259D-01
 Coeff:     -0.343D+00-0.126D+01 0.680D+00 0.183D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.34D-05 DE=-1.29D-09 OVMax= 5.55D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.38D-01
                    CP:  1.15D+00  1.76D+00  2.77D+00  3.00D+00  2.50D+00
 E= -2905.10967707459     Delta-E=       -0.000000001256 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10967707459     IErMin=11 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 2.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-04-0.279D-02-0.127D-02 0.168D-01 0.474D-01 0.390D-01
 Coeff-Com:  0.919D-02-0.605D+00-0.210D+00 0.876D+00 0.830D+00
 Coeff:      0.756D-04-0.279D-02-0.127D-02 0.168D-01 0.474D-01 0.390D-01
 Coeff:      0.919D-02-0.605D+00-0.210D+00 0.876D+00 0.830D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.53D-08 MaxDP=4.87D-06 DE=-1.26D-09 OVMax= 1.79D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.39D-01
                    CP:  1.15D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.45D+00
 E= -2905.10967707476     Delta-E=       -0.000000000168 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10967707476     IErMin=12 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 5.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-04-0.414D-03-0.396D-03-0.119D-02-0.592D-03 0.216D-01
 Coeff-Com:  0.594D-01 0.276D-01-0.233D+00 0.281D-02 0.307D+00 0.817D+00
 Coeff:      0.252D-04-0.414D-03-0.396D-03-0.119D-02-0.592D-03 0.216D-01
 Coeff:      0.594D-01 0.276D-01-0.233D+00 0.281D-02 0.307D+00 0.817D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=4.85D-06 DE=-1.68D-10 OVMax= 5.22D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.38D-01
                    CP:  1.16D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  1.31D+00
 E= -2905.10967707479     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 8.63D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10967707479     IErMin=13 ErrMin= 8.63D-08
 ErrMax= 8.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-05 0.421D-03 0.932D-04-0.407D-02-0.105D-01 0.249D-02
 Coeff-Com:  0.260D-01 0.147D+00-0.609D-01-0.188D+00-0.647D-01 0.339D+00
 Coeff-Com:  0.813D+00
 Coeff:     -0.484D-05 0.421D-03 0.932D-04-0.407D-02-0.105D-01 0.249D-02
 Coeff:      0.260D-01 0.147D+00-0.609D-01-0.188D+00-0.647D-01 0.339D+00
 Coeff:      0.813D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=2.82D-06 DE=-3.27D-11 OVMax= 1.96D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.12D-09    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.37D-01
                    CP:  1.16D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.50D+00  1.31D+00
 E= -2905.10967707481     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 8.30D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10967707481     IErMin=14 ErrMin= 8.30D-08
 ErrMax= 8.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 3.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-05 0.154D-03 0.115D-03-0.118D-03-0.719D-03-0.584D-02
 Coeff-Com: -0.122D-01 0.114D-02 0.573D-01-0.147D-01-0.853D-01-0.185D+00
 Coeff-Com:  0.110D+00 0.114D+01
 Coeff:     -0.717D-05 0.154D-03 0.115D-03-0.118D-03-0.719D-03-0.584D-02
 Coeff:     -0.122D-01 0.114D-02 0.573D-01-0.147D-01-0.853D-01-0.185D+00
 Coeff:      0.110D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.03D-09 MaxDP=1.57D-06 DE=-1.82D-11 OVMax= 1.60D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.19D-09    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.36D-01
                    CP:  1.16D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.54D+00  1.45D+00  1.76D+00
 E= -2905.10967707480     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 7.18D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.10967707481     IErMin=15 ErrMin= 7.18D-08
 ErrMax= 7.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.689D-05-0.414D-03-0.122D-03 0.341D-02 0.879D-02 0.180D-02
 Coeff-Com: -0.195D-01-0.120D+00 0.262D-01 0.161D+00 0.100D+00-0.232D+00
 Coeff-Com: -0.724D+00-0.541D+00 0.234D+01
 Coeff:      0.689D-05-0.414D-03-0.122D-03 0.341D-02 0.879D-02 0.180D-02
 Coeff:     -0.195D-01-0.120D+00 0.262D-01 0.161D+00 0.100D+00-0.232D+00
 Coeff:     -0.724D+00-0.541D+00 0.234D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=1.86D-06 DE= 7.28D-12 OVMax= 3.22D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.05D-09    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.35D-01
                    CP:  1.17D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.64D+00  1.63D+00  3.00D+00  2.78D+00
 E= -2905.10967707488     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 4.56D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10967707488     IErMin=16 ErrMin= 4.56D-08
 ErrMax= 4.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.843D-05-0.279D-03-0.124D-03 0.131D-02 0.385D-02 0.434D-02
 Coeff-Com:  0.261D-02-0.436D-01-0.341D-01 0.676D-01 0.105D+00 0.522D-01
 Coeff-Com: -0.326D+00-0.110D+01 0.895D+00 0.137D+01
 Coeff:      0.843D-05-0.279D-03-0.124D-03 0.131D-02 0.385D-02 0.434D-02
 Coeff:      0.261D-02-0.436D-01-0.341D-01 0.676D-01 0.105D+00 0.522D-01
 Coeff:     -0.326D+00-0.110D+01 0.895D+00 0.137D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.93D-06 DE=-7.37D-11 OVMax= 3.06D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.56D-09    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.34D-01
                    CP:  1.17D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.70D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00
 E= -2905.10967707485     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.80D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10967707488     IErMin=17 ErrMin= 1.80D-08
 ErrMax= 1.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 5.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-05 0.135D-03 0.370D-04-0.137D-02-0.328D-02-0.920D-03
 Coeff-Com:  0.123D-01 0.495D-01-0.235D-01-0.653D-01-0.196D-01 0.146D+00
 Coeff-Com:  0.278D+00-0.109D+00-0.868D+00 0.427D+00 0.118D+01
 Coeff:     -0.129D-05 0.135D-03 0.370D-04-0.137D-02-0.328D-02-0.920D-03
 Coeff:      0.123D-01 0.495D-01-0.235D-01-0.653D-01-0.196D-01 0.146D+00
 Coeff:      0.278D+00-0.109D+00-0.868D+00 0.427D+00 0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.20D-09 MaxDP=1.76D-06 DE= 2.64D-11 OVMax= 1.69D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.87D-09    CP:  1.02D+00  1.06D+00  8.04D-01  1.14D+00  7.33D-01
                    CP:  1.17D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.71D+00  1.88D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  1.57D+00
 E= -2905.10967707484     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 3.82D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.10967707488     IErMin=18 ErrMin= 3.82D-09
 ErrMax= 3.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-14 BMatP= 1.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-05 0.700D-04 0.206D-04-0.458D-03-0.123D-02-0.958D-03
 Coeff-Com:  0.194D-02 0.163D-01 0.127D-02-0.229D-01-0.224D-01 0.244D-01
 Coeff-Com:  0.954D-01 0.147D+00-0.291D+00-0.134D+00 0.200D+00 0.986D+00
 Coeff:     -0.155D-05 0.700D-04 0.206D-04-0.458D-03-0.123D-02-0.958D-03
 Coeff:      0.194D-02 0.163D-01 0.127D-02-0.229D-01-0.224D-01 0.244D-01
 Coeff:      0.954D-01 0.147D+00-0.291D+00-0.134D+00 0.200D+00 0.986D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.67D-09 MaxDP=2.89D-07 DE= 7.28D-12 OVMax= 3.23D-07

 Error on total polarization charges =  0.01689
 SCF Done:  E(UBHandHLYP) =  -2905.10967707     A.U. after   18 cycles
            NFock= 18  Conv=0.17D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718667215D+03 PE=-1.119901141122D+04 EE= 3.230831417714D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Aug  5 19:00:45 2021, MaxMem=  4294967296 cpu:      8161.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13507307D+03


 **** Warning!!: The largest beta MO coefficient is  0.13790654D+03

 Leave Link  801 at Thu Aug  5 19:00:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 19:00:47 2021, MaxMem=  4294967296 cpu:        24.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 19:00:47 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 19:15:20 2021, MaxMem=  4294967296 cpu:     13925.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.75D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.84D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.41D-01 1.73D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.09D-03 7.50D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.34D-05 8.21D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.86D-07 6.19D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.97D-09 4.90D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-11 4.56D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.17D-13 4.27D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D-14 5.71D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.44D-16 2.09D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 20:38:08 2021, MaxMem=  4294967296 cpu:     79291.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Thu Aug  5 20:38:28 2021, MaxMem=  4294967296 cpu:       318.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 20:38:28 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 20:48:29 2021, MaxMem=  4294967296 cpu:      9537.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.15352643D+00-3.10196096D+00-8.19733649D-01
 Polarizability= 2.39964683D+02 2.26411211D+00 2.13116376D+02
                -2.60537449D+00 3.24794371D+00 1.96673826D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006769   -0.000000333    0.000000084
      2        6           0.000007093   -0.000010724   -0.000017249
      3        6          -0.000001306   -0.000007557   -0.000012875
      4        1           0.000000373   -0.000000451   -0.000016599
      5        1          -0.000001428   -0.000000146   -0.000013200
      6        1           0.000004403   -0.000008884   -0.000013546
      7        6          -0.000012397    0.000003530    0.000013785
      8        1          -0.000002404   -0.000034604   -0.000025679
      9        1           0.000002431   -0.000003523    0.000009040
     10        1          -0.000000958   -0.000001543    0.000005799
     11        6           0.000016537    0.000014473   -0.000040652
     12        8          -0.000105136    0.000102453    0.000014826
     13        7          -0.000032672   -0.000008933   -0.000079369
     14        1           0.000029599    0.000000027   -0.000031738
     15        1          -0.000010525    0.000052121    0.000048653
     16       29          -0.000053298   -0.000049131    0.000025263
     17        1          -0.000005674    0.000002077    0.000010417
     18        1           0.000033071   -0.000006058   -0.000038235
     19        1          -0.000047538   -0.000002808    0.000051965
     20        6           0.000031337    0.000048452    0.000022262
     21        6          -0.000036925   -0.000056152    0.000004507
     22        1          -0.000019934   -0.000011865    0.000010930
     23        6          -0.000139728   -0.000077037   -0.000017029
     24        1           0.000000241    0.000046789    0.000074962
     25        8          -0.000030684    0.000044175    0.000010082
     26        6           0.000022506    0.000026162    0.000073123
     27        1           0.000001962    0.000002159    0.000002800
     28        7           0.000048518    0.000036310    0.000274730
     29        6           0.000011411   -0.000021623   -0.000168076
     30        8           0.000249405   -0.000045975   -0.000125839
     31        1          -0.000020578   -0.000010297    0.000008901
     32        1           0.000006307   -0.000001254    0.000022733
     33       17           0.000037072    0.000015886   -0.000029084
     34        1          -0.000015725    0.000012616    0.000013231
     35        1           0.000004490   -0.000001231    0.000012864
     36        8          -0.000022270   -0.000019283   -0.000020329
     37        1           0.000016095   -0.000014981   -0.000004370
     38        1          -0.000037053    0.000025907    0.000008595
     39        1          -0.000022032   -0.000051557   -0.000034288
     40        1           0.000088643    0.000012812   -0.000031393
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000274730 RMS     0.000051459
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 20:48:30 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000312476 RMS     0.000060383
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .60383D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  0
     Eigenvalues ---   -0.00140   0.00129   0.00173   0.00204   0.00260
     Eigenvalues ---    0.00294   0.00305   0.00321   0.00357   0.00564
     Eigenvalues ---    0.00753   0.00980   0.01111   0.01938   0.01973
     Eigenvalues ---    0.01988   0.02258   0.02882   0.03263   0.03378
     Eigenvalues ---    0.03458   0.03764   0.03840   0.03978   0.04135
     Eigenvalues ---    0.04380   0.04479   0.04517   0.04567   0.04601
     Eigenvalues ---    0.04651   0.04675   0.04764   0.04786   0.04815
     Eigenvalues ---    0.04868   0.04897   0.04910   0.04951   0.05012
     Eigenvalues ---    0.05129   0.05261   0.05699   0.05788   0.05960
     Eigenvalues ---    0.06236   0.07248   0.08095   0.08487   0.09506
     Eigenvalues ---    0.10327   0.12462   0.12657   0.12809   0.12984
     Eigenvalues ---    0.13353   0.13606   0.13820   0.14134   0.14340
     Eigenvalues ---    0.15008   0.15260   0.15472   0.15610   0.16077
     Eigenvalues ---    0.16186   0.17090   0.17397   0.18273   0.19150
     Eigenvalues ---    0.19477   0.19994   0.20645   0.21327   0.24791
     Eigenvalues ---    0.25451   0.26171   0.27344   0.27983   0.30518
     Eigenvalues ---    0.30690   0.31283   0.31699   0.31891   0.33776
     Eigenvalues ---    0.34305   0.34821   0.34883   0.35009   0.35061
     Eigenvalues ---    0.35193   0.35209   0.35298   0.35330   0.35506
     Eigenvalues ---    0.35520   0.35726   0.35811   0.36112   0.36166
     Eigenvalues ---    0.36238   0.36344   0.38375   0.46824   0.47044
     Eigenvalues ---    0.47650   0.47853   0.48648   0.50166   0.54988
     Eigenvalues ---    0.55037   0.76726   0.81356   0.88949
 Eigenvalue     1 is  -1.40D-03 should be greater than     0.000000 Eigenvector:
                          D98      D100      D104       D99      D106
   1                   -0.26624  -0.25461  -0.25049  -0.24853  -0.23886
                         D105      D101      D103      D102      D108
   1                   -0.23278  -0.21331  -0.20168  -0.19560   0.19113
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.39921586D-03 EMin=-1.39892678D-03
 I=     1 Eig=   -1.40D-03 Dot1=  1.19D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.19D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.19D-07.
 Quintic linear search produced a step of -0.15563.
 Iteration  1 RMS(Cart)=  0.20488327 RMS(Int)=  0.00728520
 Iteration  2 RMS(Cart)=  0.01882974 RMS(Int)=  0.00041070
 Iteration  3 RMS(Cart)=  0.00008305 RMS(Int)=  0.00040960
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00040960
 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 3.48D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91612   0.00005  -0.00007  -0.00007  -0.00014   2.91598
    R2        2.86275  -0.00003  -0.00015  -0.00041  -0.00056   2.86219
    R3        2.78546   0.00008   0.00018   0.00098   0.00116   2.78662
    R4        2.05336  -0.00001   0.00001   0.00002   0.00004   2.05340
    R5        2.88126   0.00001   0.00001   0.00009   0.00010   2.88136
    R6        2.88303   0.00004  -0.00002  -0.00005  -0.00007   2.88297
    R7        2.05579   0.00002  -0.00006  -0.00031  -0.00037   2.05542
    R8        2.05253   0.00000   0.00001   0.00000   0.00001   2.05254
    R9        2.05112   0.00000   0.00000  -0.00002  -0.00002   2.05110
   R10        2.04691   0.00001  -0.00001  -0.00006  -0.00007   2.04684
   R11        2.05374   0.00000  -0.00001  -0.00001  -0.00002   2.05372
   R12        2.05263  -0.00001  -0.00001   0.00004   0.00003   2.05266
   R13        2.04989   0.00001   0.00001   0.00002   0.00003   2.04992
   R14        2.28113  -0.00011  -0.00007  -0.00001  -0.00009   2.28104
   R15        2.47065   0.00003   0.00005  -0.00016  -0.00012   2.47054
   R16        1.90539  -0.00003   0.00003   0.00018   0.00021   1.90560
   R17        1.90927  -0.00003   0.00002   0.00013   0.00015   1.90942
   R18        3.82432   0.00007   0.00008   0.00012   0.00019   3.82451
   R19        3.84373  -0.00002   0.00067   0.00289   0.00296   3.84668
   R20        3.90638   0.00007  -0.00236  -0.00799  -0.00984   3.89653
   R21        4.32170   0.00001  -0.00046  -0.00321  -0.00367   4.31803
   R22        2.05099   0.00000  -0.00007  -0.00006  -0.00012   2.05087
   R23        2.05198  -0.00002  -0.00014  -0.00042  -0.00056   2.05142
   R24        2.05327   0.00000  -0.00004   0.00020   0.00016   2.05342
   R25        2.87974   0.00004  -0.00002  -0.00062  -0.00064   2.87910
   R26        2.04997   0.00000   0.00003  -0.00004  -0.00002   2.04996
   R27        2.88263   0.00003   0.00047   0.00188   0.00235   2.88498
   R28        2.90612  -0.00017   0.00072   0.00207   0.00279   2.90891
   R29        2.05480   0.00000  -0.00003   0.00057   0.00054   2.05534
   R30        2.05266  -0.00001   0.00009   0.00040   0.00050   2.05316
   R31        2.04951  -0.00001  -0.00006  -0.00024  -0.00030   2.04921
   R32        2.45182  -0.00005   0.00015   0.00058   0.00073   2.45255
   R33        1.81629   0.00002  -0.00002  -0.00008  -0.00010   1.81619
   R34        2.78279  -0.00012  -0.00023   0.00056  -0.00032   2.78247
   R35        2.85270  -0.00018  -0.00030  -0.00102  -0.00114   2.85156
   R36        2.05439   0.00000  -0.00067  -0.00278  -0.00346   2.05093
   R37        1.90376  -0.00006  -0.00010  -0.00023  -0.00033   1.90343
   R38        1.90797   0.00003  -0.00020  -0.00126  -0.00147   1.90650
   R39        2.29698  -0.00015   0.00039  -0.00013   0.00097   2.29795
   R40        1.81489   0.00001   0.00001   0.00007   0.00007   1.81497
    A1        2.02209   0.00002   0.00000  -0.00135  -0.00135   2.02074
    A2        1.96080  -0.00012   0.00022   0.00101   0.00123   1.96203
    A3        1.89564   0.00003  -0.00013  -0.00018  -0.00030   1.89534
    A4        1.88026   0.00010   0.00013  -0.00028  -0.00016   1.88010
    A5        1.82908  -0.00006  -0.00014   0.00078   0.00064   1.82972
    A6        1.86556   0.00004  -0.00012   0.00011  -0.00001   1.86555
    A7        1.97246   0.00000  -0.00002   0.00000  -0.00002   1.97244
    A8        1.96871   0.00005   0.00005   0.00002   0.00007   1.96878
    A9        1.81264  -0.00002  -0.00007  -0.00001  -0.00007   1.81256
   A10        1.94911  -0.00004  -0.00003  -0.00034  -0.00037   1.94874
   A11        1.86618   0.00002  -0.00006   0.00002  -0.00004   1.86614
   A12        1.88431  -0.00001   0.00012   0.00035   0.00048   1.88478
   A13        1.94077   0.00001   0.00001   0.00030   0.00031   1.94108
   A14        1.90821   0.00000  -0.00003  -0.00022  -0.00025   1.90796
   A15        1.95289  -0.00001   0.00001   0.00004   0.00005   1.95295
   A16        1.88218   0.00000   0.00003   0.00015   0.00019   1.88237
   A17        1.89130   0.00000  -0.00001  -0.00013  -0.00013   1.89117
   A18        1.88637   0.00000  -0.00002  -0.00015  -0.00017   1.88620
   A19        1.96666   0.00005  -0.00001  -0.00009  -0.00010   1.96656
   A20        1.94307   0.00000   0.00000   0.00019   0.00019   1.94325
   A21        1.91566  -0.00001  -0.00001  -0.00010  -0.00011   1.91554
   A22        1.88710  -0.00003   0.00003   0.00030   0.00033   1.88744
   A23        1.86897  -0.00002  -0.00004  -0.00026  -0.00030   1.86867
   A24        1.87884   0.00000   0.00002  -0.00005  -0.00003   1.87882
   A25        2.14745  -0.00006  -0.00013  -0.00075  -0.00088   2.14657
   A26        1.99231   0.00004   0.00008   0.00065   0.00073   1.99304
   A27        2.14269   0.00001   0.00005   0.00012   0.00016   2.14286
   A28        1.90146  -0.00011  -0.00038   0.00007  -0.00038   1.90108
   A29        1.92282  -0.00007   0.00021  -0.00059  -0.00032   1.92250
   A30        1.98944   0.00031  -0.00006  -0.00276  -0.00287   1.98657
   A31        1.85555   0.00005  -0.00036  -0.00137  -0.00172   1.85384
   A32        1.92277  -0.00008   0.00063   0.00607   0.00672   1.92949
   A33        1.86703  -0.00012  -0.00005  -0.00135  -0.00138   1.86565
   A34        1.57842   0.00003   0.00177   0.00566   0.00830   1.58673
   A35        1.65985  -0.00001   0.00100   0.00802   0.00910   1.66895
   A36        1.39635  -0.00008   0.00074   0.00447   0.00409   1.40044
   A37        1.67040   0.00003  -0.00019   0.00057   0.00213   1.67253
   A38        2.76285   0.00000  -0.00408  -0.02980  -0.03421   2.72864
   A39        1.88832   0.00000  -0.00025  -0.00032  -0.00058   1.88774
   A40        1.94404   0.00007  -0.00022  -0.00033  -0.00056   1.94348
   A41        1.88570  -0.00003   0.00000   0.00076   0.00076   1.88646
   A42        1.95321  -0.00008   0.00054   0.00025   0.00079   1.95400
   A43        1.87431   0.00004  -0.00001  -0.00009  -0.00010   1.87422
   A44        1.91567   0.00001  -0.00007  -0.00023  -0.00030   1.91537
   A45        1.88425  -0.00004   0.00006   0.00132   0.00137   1.88562
   A46        1.88740   0.00000   0.00020   0.00050   0.00068   1.88808
   A47        1.83980   0.00007   0.00045   0.00110   0.00154   1.84134
   A48        1.94909   0.00016   0.00097   0.00330   0.00427   1.95336
   A49        1.93035   0.00007   0.00009   0.00351   0.00360   1.93395
   A50        1.96728  -0.00027  -0.00174  -0.00949  -0.01123   1.95605
   A51        1.96027   0.00004   0.00043   0.00229   0.00271   1.96299
   A52        1.95953  -0.00012  -0.00018  -0.00209  -0.00227   1.95727
   A53        1.91199   0.00000   0.00002   0.00131   0.00133   1.91332
   A54        1.88653   0.00002  -0.00028  -0.00348  -0.00375   1.88278
   A55        1.86422   0.00001   0.00002   0.00138   0.00139   1.86561
   A56        1.87704   0.00005  -0.00003   0.00067   0.00064   1.87768
   A57        1.93365  -0.00001   0.00006  -0.00004   0.00001   1.93366
   A58        2.00738  -0.00004  -0.00248  -0.01090  -0.01278   1.99461
   A59        1.97904  -0.00017  -0.00358  -0.02093  -0.02376   1.95528
   A60        1.88680   0.00014   0.00070   0.00737   0.00779   1.89459
   A61        1.87598   0.00009   0.00068   0.00530   0.00380   1.87979
   A62        1.88018  -0.00005   0.00254   0.00969   0.01249   1.89268
   A63        1.82330   0.00005   0.00284   0.01327   0.01646   1.83976
   A64        1.98265  -0.00001   0.00188   0.01251   0.01105   1.99369
   A65        1.90303   0.00005  -0.00034  -0.00028   0.00026   1.90330
   A66        1.84904   0.00000  -0.00207  -0.01013  -0.01135   1.83770
   A67        1.93467   0.00002   0.00055   0.00224   0.00412   1.93879
   A68        1.93368  -0.00004   0.00095  -0.00343  -0.00126   1.93242
   A69        1.85457  -0.00002  -0.00133  -0.00233  -0.00458   1.84999
   A70        2.00492   0.00007  -0.00082  -0.00401  -0.00422   2.00071
   A71        2.14176  -0.00001   0.00021  -0.00090  -0.00008   2.14168
   A72        2.13597  -0.00006   0.00067   0.00537   0.00470   2.14067
   A73        2.00184   0.00006   0.00098   0.00502   0.00458   2.00642
   A74        1.91940  -0.00001   0.00008   0.00048   0.00056   1.91996
   A75        2.97478  -0.00005   0.00251   0.01013   0.01239   2.98717
   A76        3.04950   0.00005  -0.00795  -0.04809  -0.05602   2.99348
    D1       -1.36132   0.00006   0.00072   0.00335   0.00406  -1.35726
    D2        0.87039   0.00004   0.00070   0.00290   0.00360   0.87399
    D3        2.90599   0.00004   0.00083   0.00333   0.00416   2.91015
    D4        2.75048   0.00001   0.00035   0.00399   0.00433   2.75481
    D5       -1.30099  -0.00001   0.00033   0.00354   0.00387  -1.29713
    D6        0.73460   0.00000   0.00046   0.00397   0.00443   0.73903
    D7        0.69054   0.00002   0.00045   0.00336   0.00380   0.69435
    D8        2.92226   0.00000   0.00043   0.00291   0.00334   2.92560
    D9       -1.32533   0.00000   0.00056   0.00334   0.00390  -1.32143
   D10       -2.37424  -0.00003  -0.00124   0.00053  -0.00070  -2.37494
   D11        0.80758  -0.00001  -0.00106   0.00010  -0.00096   0.80661
   D12       -0.16179  -0.00009  -0.00083   0.00062  -0.00021  -0.16200
   D13        3.02002  -0.00007  -0.00066   0.00019  -0.00047   3.01956
   D14        1.82045  -0.00004  -0.00098   0.00099   0.00001   1.82046
   D15       -1.28092  -0.00002  -0.00081   0.00056  -0.00025  -1.28117
   D16       -1.37577   0.00000   0.00193   0.01365   0.01556  -1.36021
   D17        0.65342  -0.00005   0.00140   0.01170   0.01309   0.66651
   D18        2.75224  -0.00004   0.00145   0.00764   0.00912   2.76137
   D19        2.65958  -0.00001   0.00167   0.01490   0.01654   2.67613
   D20       -1.59441  -0.00006   0.00113   0.01295   0.01407  -1.58034
   D21        0.50441  -0.00005   0.00118   0.00889   0.01010   0.51451
   D22        0.70188  -0.00001   0.00183   0.01409   0.01589   0.71777
   D23        2.73107  -0.00005   0.00130   0.01214   0.01342   2.74449
   D24       -1.45329  -0.00004   0.00134   0.00808   0.00945  -1.44384
   D25       -0.90630   0.00002   0.00042   0.00140   0.00182  -0.90448
   D26       -2.98267   0.00001   0.00039   0.00117   0.00156  -2.98111
   D27        1.21136   0.00002   0.00043   0.00148   0.00191   1.21327
   D28        3.13498  -0.00001   0.00039   0.00166   0.00205   3.13703
   D29        1.05861  -0.00002   0.00037   0.00143   0.00179   1.06040
   D30       -1.03054  -0.00001   0.00040   0.00174   0.00214  -1.02840
   D31        1.07735   0.00001   0.00030   0.00141   0.00170   1.07905
   D32       -0.99902   0.00000   0.00027   0.00117   0.00144  -0.99758
   D33       -3.08817   0.00001   0.00030   0.00148   0.00179  -3.08639
   D34        0.92405   0.00000   0.00047   0.00302   0.00349   0.92754
   D35       -1.19959  -0.00001   0.00044   0.00255   0.00299  -1.19660
   D36        3.00515   0.00000   0.00041   0.00256   0.00298   3.00813
   D37       -3.11523   0.00000   0.00046   0.00275   0.00321  -3.11202
   D38        1.04431  -0.00001   0.00042   0.00229   0.00271   1.04702
   D39       -1.03413   0.00000   0.00040   0.00230   0.00270  -1.03144
   D40       -1.06851  -0.00001   0.00045   0.00280   0.00325  -1.06526
   D41        3.09103  -0.00001   0.00041   0.00233   0.00275   3.09378
   D42        1.01259   0.00000   0.00039   0.00235   0.00274   1.01533
   D43        3.09516   0.00000   0.00010   0.00115   0.00125   3.09642
   D44       -0.00633   0.00002   0.00028   0.00074   0.00102  -0.00531
   D45       -2.14822   0.00001  -0.00285  -0.02375  -0.02674  -2.17497
   D46        1.36002   0.00000   0.00062   0.00355   0.00406   1.36407
   D47        1.99138  -0.00001  -0.00279  -0.02649  -0.02931   1.96206
   D48       -0.78357  -0.00002   0.00069   0.00081   0.00148  -0.78209
   D49       -0.01838   0.00003  -0.00266  -0.02722  -0.02995  -0.04833
   D50       -2.79332   0.00002   0.00081   0.00008   0.00084  -2.79248
   D51       -2.30044   0.00006   0.02935   0.08510   0.11477  -2.18567
   D52        1.80109   0.00003   0.02656   0.06172   0.08885   1.88994
   D53       -0.22403   0.00002   0.02949   0.07511   0.10414  -0.11988
   D54        1.77231   0.00000   0.03006   0.08406   0.11428   1.88659
   D55       -0.40934  -0.00004   0.02727   0.06067   0.08836  -0.32098
   D56       -2.43446  -0.00005   0.03020   0.07407   0.10365  -2.33081
   D57       -0.22465   0.00006   0.02829   0.07382   0.10231  -0.12234
   D58       -2.40630   0.00002   0.02550   0.05044   0.07639  -2.32991
   D59        1.85176   0.00001   0.02843   0.06383   0.09168   1.94345
   D60       -0.21085   0.00003   0.03204   0.10423   0.13659  -0.07426
   D61       -2.37792  -0.00003   0.03021   0.09260   0.12297  -2.25494
   D62        1.91576  -0.00003   0.03293   0.10053   0.13380   2.04956
   D63        2.55582   0.00004   0.02776   0.07261   0.10036   2.65618
   D64        0.38875  -0.00002   0.02594   0.06098   0.08674   0.47550
   D65       -1.60076  -0.00002   0.02865   0.06892   0.09757  -1.50318
   D66       -3.10239   0.00002  -0.02636  -0.10503  -0.13136   3.04943
   D67        0.13130  -0.00002  -0.01841  -0.05694  -0.07534   0.05596
   D68       -1.26889   0.00009  -0.02206  -0.08827  -0.10968  -1.37857
   D69       -1.04360   0.00000   0.00624  -0.00051   0.00573  -1.03787
   D70       -3.11621  -0.00007   0.00539  -0.00389   0.00150  -3.11472
   D71        0.96098   0.00010   0.00687   0.00341   0.01027   0.97125
   D72        3.12321   0.00001   0.00634  -0.00003   0.00631   3.12952
   D73        1.05061  -0.00006   0.00549  -0.00341   0.00208   1.05268
   D74       -1.15539   0.00011   0.00697   0.00389   0.01085  -1.14453
   D75        1.04400   0.00001   0.00605   0.00007   0.00613   1.05013
   D76       -1.02860  -0.00006   0.00520  -0.00331   0.00189  -1.02671
   D77        3.04859   0.00011   0.00668   0.00399   0.01067   3.05926
   D78       -3.10438  -0.00006   0.00024  -0.01003  -0.00978  -3.11416
   D79        1.04843  -0.00002   0.00042  -0.00561  -0.00519   1.04324
   D80       -1.03577  -0.00002   0.00056  -0.00600  -0.00544  -1.04121
   D81       -1.03365  -0.00001   0.00102  -0.00615  -0.00513  -1.03877
   D82        3.11916   0.00002   0.00120  -0.00174  -0.00054   3.11863
   D83        1.03496   0.00003   0.00133  -0.00212  -0.00078   1.03418
   D84        1.15202   0.00001   0.00055  -0.00627  -0.00572   1.14630
   D85       -0.97835   0.00004   0.00073  -0.00186  -0.00113  -0.97949
   D86       -3.06256   0.00005   0.00086  -0.00225  -0.00138  -3.06394
   D87       -3.12798   0.00002   0.00481  -0.00869  -0.00340  -3.13139
   D88       -0.95906  -0.00004   0.00078  -0.02849  -0.02820  -0.98726
   D89        1.05380   0.00001   0.00267  -0.01939  -0.01671   1.03709
   D90        1.12287  -0.00001   0.00443  -0.01259  -0.00768   1.11519
   D91       -2.99139  -0.00007   0.00041  -0.03239  -0.03248  -3.02387
   D92       -0.97854  -0.00002   0.00230  -0.02329  -0.02098  -0.99952
   D93       -1.07295  -0.00007   0.00440  -0.01245  -0.00758  -1.08052
   D94        1.09597  -0.00013   0.00037  -0.03226  -0.03237   1.06360
   D95        3.10883  -0.00009   0.00226  -0.02316  -0.02088   3.08795
   D96        3.09516   0.00000   0.00378   0.01520   0.01891   3.11407
   D97       -0.01223   0.00000   0.00080   0.00053   0.00141  -0.01083
   D98        2.46748  -0.00019  -0.04443  -0.15974  -0.20425   2.26323
   D99       -1.66587  -0.00012  -0.04303  -0.14912  -0.19234  -1.85822
   D100       0.38864  -0.00016  -0.04373  -0.15277  -0.19624   0.19240
   D101       0.24527   0.00000  -0.03845  -0.12798  -0.16661   0.07866
   D102       2.39510   0.00007  -0.03705  -0.11736  -0.15470   2.24040
   D103      -1.83358   0.00004  -0.03775  -0.12101  -0.15859  -1.99217
   D104      -1.71066  -0.00007  -0.04330  -0.15029  -0.19352  -1.90419
   D105       0.43917   0.00000  -0.04190  -0.13967  -0.18161   0.25755
   D106       2.49368  -0.00004  -0.04261  -0.14332  -0.18551   2.30817
   D107       0.78749   0.00010   0.02776   0.10020   0.12789   0.91539
   D108      -2.38818   0.00010   0.03072   0.11468   0.14528  -2.24290
   D109       3.02613  -0.00001   0.02250   0.07453   0.09712   3.12325
   D110      -0.14954  -0.00002   0.02545   0.08901   0.11450  -0.03503
   D111      -1.26275  -0.00001   0.02704   0.09387   0.12082  -1.14193
   D112       1.84477  -0.00001   0.03000   0.10835   0.13820   1.98297
   D113       3.08267   0.00002   0.00367   0.01100   0.01465   3.09732
   D114      -0.02218   0.00003   0.00049  -0.00456  -0.00406  -0.02624
         Item               Value     Threshold  Converged?
 Maximum Force            0.000312     0.000450     YES
 RMS     Force            0.000060     0.000300     YES
 Maximum Displacement     1.079050     0.001800     NO 
 RMS     Displacement     0.212459     0.001200     NO 
 Predicted change in Energy=-5.471531D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 20:48:30 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.630162    0.205244    0.093913
      2          6           0       -3.832535   -0.729655    0.341566
      3          6           0       -5.041570   -0.387324   -0.522093
      4          1           0       -5.299800    0.664307   -0.437678
      5          1           0       -5.896366   -0.967586   -0.189368
      6          1           0       -4.868390   -0.613208   -1.567167
      7          6           0       -3.464896   -2.206487    0.235423
      8          1           0       -2.622676   -2.475070    0.867584
      9          1           0       -3.221357   -2.480713   -0.787010
     10          1           0       -4.305258   -2.816891    0.548358
     11          6           0       -1.825428   -0.074213   -1.158422
     12          8           0       -0.618501   -0.075880   -1.177368
     13          7           0       -1.693791    0.230765    1.232794
     14          1           0       -2.076945    0.817259    1.958117
     15          1           0       -1.607294   -0.692946    1.633077
     16         29           0        0.173928    0.836322    0.742014
     17          1           0        4.451339   -1.433216    0.007459
     18          1           0        5.431104    0.802451   -0.384081
     19          1           0        4.268963    1.106533   -1.669170
     20          6           0        4.803355    0.327803   -1.131806
     21          6           0        3.853994   -0.681997   -0.499167
     22          1           0        2.380234   -0.689142   -2.115014
     23          6           0        2.990800   -1.384880   -1.543947
     24          1           0        2.328448   -2.122291   -1.099018
     25          8           0        2.840611   -2.034610    1.829347
     26          6           0        3.005693   -0.019891    0.601532
     27          1           0        5.449245   -0.173304   -1.844889
     28          7           0        2.100657    1.035249    0.116140
     29          6           0        2.173388   -1.026539    1.357146
     30          8           0        0.976389   -0.893975    1.525465
     31          1           0        2.263264   -2.626397    2.319391
     32          1           0        3.626900   -1.901909   -2.253853
     33         17           0       -0.325657    3.064785    0.667067
     34          1           0       -4.112368   -0.526405    1.372794
     35          1           0       -2.999976    1.219017   -0.033465
     36          8           0       -2.550344   -0.267335   -2.229109
     37          1           0       -1.981520   -0.398476   -2.991791
     38          1           0        3.673939    0.413358    1.338847
     39          1           0        2.437575    1.948683    0.374358
     40          1           0        2.054887    1.030452   -0.891687
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543071   0.000000
     3  C    2.558416   1.524750   0.000000
     4  H    2.760488   2.168691   1.086157   0.000000
     5  H    3.481935   2.144272   1.085397   1.755171   0.000000
     6  H    2.904947   2.174814   1.083140   1.758950   1.755178
     7  C    2.556023   1.525600   2.523704   3.472952   2.761769
     8  H    2.789750   2.187905   3.484384   4.327400   3.755889
     9  H    2.887889   2.171043   2.786688   3.785909   3.130879
    10  H    3.485077   2.150066   2.755143   3.752349   2.548685
    11  C    1.514608   2.589990   3.293406   3.624382   4.278986
    12  O    2.396239   3.614497   4.482178   4.796830   5.443082
    13  N    1.474615   2.508171   3.830051   3.997716   4.595675
    14  H    2.038594   2.843989   4.048637   4.018709   4.731315
    15  H    2.054757   2.573139   4.066007   4.445757   4.668284
    16  Cu   2.946390   4.320230   5.504243   5.602049   6.400783
    17  H    7.269091   8.320408   9.565021   9.984110  10.360046
    18  H    8.097478   9.417480  10.540945  10.731927  11.466584
    19  H    7.177653   8.546866   9.499127   9.657814  10.479776
    20  C    7.534891   8.824264   9.889677  10.132561  10.818977
    21  C    6.571394   7.732517   8.900472   9.252473   9.759460
    22  H    5.548274   6.680937   7.596819   7.976728   8.502220
    23  C    6.066819   7.109316   8.158325   8.611449   8.999486
    24  H    5.606096   6.478613   7.593426   8.148170   8.355141
    25  O    6.161009   6.960407   8.388778   8.870729   9.030422
    26  C    5.663146   6.879877   8.133633   8.398172   8.987231
    27  H    8.317396   9.552044  10.576048  10.873077  11.493239
    28  N    4.803128   6.194228   7.310435   7.430415   8.249670
    29  C    5.117337   6.098414   7.483031   7.869491   8.216819
    30  O    4.032967   4.955236   6.376912   6.758159   7.083843
    31  H    6.075900   6.683426   8.151569   8.696557   8.696269
    32  H    7.007348   7.984582   8.968574   9.464139   9.789160
    33  Cl   3.717017   5.177056   5.964142   5.632481   6.930101
    34  H    2.089924   1.087681   2.115031   2.470951   2.411978
    35  H    1.086611   2.152005   2.643330   2.400058   3.632439
    36  O    2.371948   2.909661   3.022335   3.411260   3.980799
    37  H    3.210419   3.827167   3.932358   4.320184   4.848039
    38  H    6.429218   7.658210   8.947864   9.151338   9.789442
    39  H    5.366580   6.818272   7.886581   7.885175   8.847428
    40  H    4.858195   6.267426   7.246130   7.377778   8.228478
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785258   0.000000
     8  H    3.799707   1.086784   0.000000
     9  H    2.609394   1.086223   1.759583   0.000000
    10  H    3.106249   1.084772   1.746376   1.752446   0.000000
    11  C    3.117243   3.029398   3.241052   2.806743   4.072461
    12  O    4.301420   3.825889   3.735593   3.565173   4.907488
    13  N    4.316266   3.173604   2.884051   3.710146   4.071415
    14  H    4.718689   3.746614   3.510913   4.440948   4.489971
    15  H    4.569755   2.773973   2.189279   3.414400   3.600939
    16  Cu   5.732227   4.770363   4.336136   4.986842   5.783301
    17  H    9.487318   7.957179   7.201872   7.784516   8.881729
    18  H   10.463430   9.411499   8.784770   9.263185  10.429086
    19  H    9.298341   8.626480   8.170538   8.351732   9.686483
    20  C    9.727163   8.755336   8.185328   8.508975   9.781558
    21  C    8.787794   7.511979   6.857869   7.306081   8.498733
    22  H    7.269693   6.480156   6.092169   6.029190   7.504442
    23  C    7.897017   6.746644   6.206054   6.353322   7.724044
    24  H    7.368241   5.945642   5.339064   5.570112   6.870398
    25  O    8.543148   6.506116   5.564754   6.617536   7.301803
    26  C    8.188801   6.839866   6.146318   6.838117   7.827901
    27  H   10.330742   9.376750   8.821085   9.034522  10.385880
    28  N    7.356530   6.441929   5.932695   6.442165   7.487425
    29  C    7.636038   5.868627   5.033899   5.984589   6.769959
    30  O    6.618507   4.807484   3.985716   5.048400   5.705097
    31  H    8.367721   6.109916   5.099319   6.304920   6.805757
    32  H    8.619874   7.522156   7.009214   7.027465   8.462193
    33  Cl   6.257464   6.150402   6.000541   6.422769   7.102494
    34  H    3.036852   2.129674   2.504340   3.045977   2.441972
    35  H    3.033193   3.467352   3.821063   3.782174   4.281452
    36  O    2.435392   3.266593   3.803792   2.725610   4.158639
    37  H    3.226404   3.985501   4.429233   3.276273   4.876591
    38  H    9.081306   7.684015   6.943519   7.774317   8.644475
    39  H    7.981849   7.219688   6.739361   7.279549   8.258738
    40  H    7.147703   6.497396   6.104369   6.338611   7.571474
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207077   0.000000
    13  N    2.414178   2.656908   0.000000
    14  H    3.251276   3.571556   1.008402   0.000000
    15  H    2.867556   3.042545   1.010421   1.614602   0.000000
    16  Cu   2.904850   2.268057   2.023842   2.558456   2.511057
    17  H    6.527172   5.380470   6.483279   7.175527   6.316461
    18  H    7.350198   6.164292   7.328386   7.864917   7.472898
    19  H    6.228694   5.052453   6.689006   7.315151   6.976630
    20  C    6.641016   5.437055   6.914742   7.558156   7.055702
    21  C    5.749769   4.564049   5.883089   6.592575   5.862786
    22  H    4.356695   3.201200   5.352730   6.223028   5.472529
    23  C    5.006249   3.856802   5.680316   6.541858   5.631583
    24  H    4.631721   3.588656   5.210818   6.115105   4.999744
    25  O    5.877230   4.984216   5.103783   5.686131   4.649994
    26  C    5.141996   4.037623   4.748312   5.326758   4.774594
    27  H    7.307662   6.105131   7.788348   8.490442   7.884227
    28  N    4.274290   3.209609   4.036328   4.570859   4.363102
    29  C    4.819288   3.888722   4.068335   4.671839   3.805388
    30  O    3.965531   3.243186   2.912139   3.526805   2.593725
    31  H    5.943587   5.199715   5.000235   5.552180   4.380695
    32  H    5.853915   4.745170   6.709304   7.593972   6.630732
    33  Cl   3.928744   3.653966   3.197421   3.128129   4.086112
    34  H    3.441167   4.348955   2.538193   2.508183   2.524060
    35  H    2.077868   2.942226   2.070308   2.231546   2.893532
    36  O    1.307353   2.207902   3.600911   4.351242   3.998371
    37  H    1.868356   2.292165   4.280871   5.097912   4.649319
    38  H    6.059464   4.999573   5.371881   5.798214   5.403878
    39  H    4.961322   3.980742   4.555912   4.916228   4.992348
    40  H    4.043301   2.907334   4.382409   5.023830   4.770336
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.897614   0.000000
    18  H    5.376536   2.472135   0.000000
    19  H    4.759846   3.048716   1.759116   0.000000
    20  C    5.020099   2.126741   1.085565   1.086626   0.000000
    21  C    4.169977   1.085275   2.168896   2.177142   1.523554
    22  H    3.918857   3.057452   3.811665   2.643961   2.805779
    23  C    4.253720   2.131284   3.476319   2.802949   2.527548
    24  H    4.096920   2.491141   4.323394   3.809984   3.482701
    25  O    4.066417   2.505074   4.433829   4.913918   4.266355
    26  C    2.961711   2.107203   2.744139   2.832096   2.521297
    27  H    5.961576   2.452425   1.756812   1.749836   1.084790
    28  N    2.035577   3.410402   3.375840   2.809620   3.059808
    29  C    2.801157   2.678825   4.121868   4.254412   3.865986
    30  O    2.061957   3.830196   5.135048   5.004875   4.816586
    31  H    4.340953   3.399468   5.394532   5.819468   5.204817
    32  H    5.328804   2.452123   3.750302   3.131265   2.759466
    33  Cl   2.285005   6.594451   6.274023   5.513918   6.085539
    34  H    4.541723   8.719148   9.794404   9.064588   9.300152
    35  H    3.289604   7.909369   8.448644   7.451555   7.930485
    36  O    4.179389   7.442115   8.261482   6.978825   7.458898
    37  H    4.484639   7.172716   7.949175   6.563758   7.072592
    38  H    3.575637   2.405573   2.491487   3.143677   2.717908
    39  H    2.548846   3.953113   3.293979   2.870402   3.239244
    40  H    2.498934   3.552620   3.421767   2.347850   2.847007
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.187003   0.000000
    23  C    1.526667   1.087639   0.000000
    24  H    2.182099   1.757511   1.086484   0.000000
    25  O    2.877236   4.192876   3.438578   2.974108   0.000000
    26  C    1.539330   2.866830   2.542931   2.787583   2.365138
    27  H    2.148154   3.123762   2.757252   3.754231   4.875392
    28  N    2.530164   2.833679   3.066801   3.390952   3.592582
    29  C    2.527656   3.494641   3.035279   2.693967   1.297832
    30  O    3.524866   3.907150   3.704070   3.197614   2.206517
    31  H    3.775630   4.840515   4.122627   3.455993   0.961085
    32  H    2.149111   1.744780   1.084393   1.751625   4.160335
    33  Cl   5.733059   5.399425   5.973859   6.088439   6.113917
    34  H    8.184826   7.371918   7.726536   7.081019   7.129309
    35  H    7.127948   6.076230   6.704569   6.379017   6.940362
    36  O    6.646818   4.949902   5.694087   5.340466   6.975437
    37  H    6.351911   4.458488   5.271927   5.012978   7.012364
    38  H    2.147212   3.849459   3.465666   3.766039   2.632028
    39  H    3.112839   3.627448   3.885691   4.330771   4.259819
    40  H    2.514625   2.135272   2.671181   3.171374   4.173247
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.461135   0.000000
    28  N    1.472419   4.064392   0.000000
    29  C    1.508982   4.659644   2.407562   0.000000
    30  O    2.394943   5.646689   2.640470   1.216023   0.000000
    31  H    3.208756   5.788728   4.276495   1.869101   2.299490
    32  H    3.475790   2.544852   4.071017   3.989773   4.724869
    33  Cl   4.540640   7.081288   3.210847   4.843590   4.254874
    34  H    7.177618  10.094683   6.528371   6.305641   5.104299
    35  H    6.164916   8.752666   5.106135   5.808616   4.765132
    36  O    6.240457   8.009363   5.369239   5.979236   5.189157
    37  H    6.158538   7.522125   5.327191   6.047394   5.422209
    38  H    1.085306   3.692162   2.087337   2.079733   3.003452
    39  H    2.061468   4.300935   1.007250   3.144457   3.397178
    40  H    2.058386   3.725492   1.008877   3.050001   3.272492
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.826898   0.000000
    33  Cl   6.467012   6.987312   0.000000
    34  H    6.778990   8.656839   5.266296   0.000000
    35  H    6.929996   7.654135   3.324092   2.502295   0.000000
    36  O    7.030281   6.389897   4.943692   3.934558   2.689287
    37  H    7.154752   5.853139   5.303141   4.858651   3.522106
    38  H    3.491644   4.274362   4.845423   7.842887   6.861011
    39  H    4.974424   4.811346   2.994464   7.072813   5.501427
    40  H    4.871036   3.595200   3.497887   6.751794   5.130667
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960439   0.000000
    38  H    7.206618   7.169220   0.000000
    39  H    6.047157   6.030631   2.194552   0.000000
    40  H    4.968008   4.769157   2.824431   1.610114   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.96D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.670303    0.152860   -0.039860
      2          6           0        3.863202   -0.713386   -0.495580
      3          6           0        5.104273   -0.520988    0.369052
      4          1           0        5.357972    0.530850    0.463982
      5          1           0        5.946209   -1.025866   -0.093906
      6          1           0        4.971737   -0.930938    1.362817
      7          6           0        3.501452   -2.188335   -0.640899
      8          1           0        2.635770   -2.346547   -1.278600
      9          1           0        3.297786   -2.642370    0.324633
     10          1           0        4.329757   -2.726513   -1.089234
     11          6           0        1.914726   -0.351741    1.171964
     12          8           0        0.709429   -0.366286    1.235845
     13          7           0        1.690705    0.373630   -1.119739
     14          1           0        2.045012    1.083050   -1.742687
     15          1           0        1.589798   -0.464569   -1.674889
     16         29           0       -0.157333    0.867222   -0.458635
     17          1           0       -4.400908   -1.530610    0.020007
     18          1           0       -5.367161    0.591625    0.840935
     19          1           0       -4.156666    0.670881    2.114870
     20          6           0       -4.710568   -0.003759    1.467717
     21          6           0       -3.785255   -0.877062    0.629652
     22          1           0       -2.250302   -1.160547    2.161493
     23          6           0       -2.881707   -1.748121    1.498889
     24          1           0       -2.236236   -2.389139    0.904827
     25          8           0       -2.860979   -1.784812   -1.939431
     26          6           0       -2.980694   -0.022646   -0.366436
     27          1           0       -5.327976   -0.629055    2.103785
     28          7           0       -2.058711    0.936159    0.264957
     29          6           0       -2.177093   -0.871845   -1.320433
     30          8           0       -0.987608   -0.701951   -1.507446
     31          1           0       -2.302339   -2.275172   -2.548654
     32          1           0       -3.489437   -2.388439    2.128622
     33         17           0        0.342469    3.050491   -0.006106
     34          1           0        4.102870   -0.327332   -1.483796
     35          1           0        3.043706    1.130567    0.252344
     36          8           0        2.680571   -0.726933    2.162865
     37          1           0        2.141702   -0.996437    2.910816
     38          1           0       -3.677309    0.529828   -0.988842
     39          1           0       -2.406274    1.878307    0.186799
     40          1           0       -1.974125    0.752116    1.253292
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4984168      0.1990986      0.1814326
 Leave Link  202 at Thu Aug  5 20:48:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2173.9304042215 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2742
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.82D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     164
 GePol: Fraction of low-weight points (<1% of avg)   =       5.98%
 GePol: Cavity surface area                          =    366.518 Ang**2
 GePol: Cavity volume                                =    400.257 Ang**3
 Leave Link  301 at Thu Aug  5 20:48:30 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.81D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 20:48:32 2021, MaxMem=  4294967296 cpu:        35.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 20:48:33 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998007   -0.062751   -0.006369   -0.001967 Ang=  -7.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76058312401    
 Leave Link  401 at Thu Aug  5 20:48:38 2021, MaxMem=  4294967296 cpu:        88.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22555692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2728.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.85D-15 for   2519    446.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2731.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.34D-10 for   2040   2026.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for    338.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.17D-15 for   2288    805.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    371.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.86D-16 for   2428    303.
 E= -2905.03078277220    
 DIIS: error= 5.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.03078277220     IErMin= 1 ErrMin= 5.12D-03
 ErrMax= 5.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01
 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.466 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.57D-03 MaxDP=1.81D+00              OVMax= 4.62D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.96D-03    CP:  1.16D+00
 E= -2905.10681518830     Delta-E=       -0.076032416093 Rises=F Damp=F
 DIIS: error= 9.88D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10681518830     IErMin= 2 ErrMin= 9.88D-04
 ErrMax= 9.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 2.15D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03
 Coeff-Com: -0.983D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.973D-01 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=2.65D-01 DE=-7.60D-02 OVMax= 1.10D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.43D-04    CP:  1.18D+00  1.10D+00
 E= -2905.10896447062     Delta-E=       -0.002149282322 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10896447062     IErMin= 3 ErrMin= 3.67D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 4.84D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03
 Coeff-Com: -0.481D-01 0.409D+00 0.639D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.479D-01 0.407D+00 0.641D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=3.22D-02 DE=-2.15D-03 OVMax= 2.78D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  1.18D+00  1.11D+00  1.02D+00
 E= -2905.10920291133     Delta-E=       -0.000238440712 Rises=F Damp=F
 DIIS: error= 2.72D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10920291133     IErMin= 4 ErrMin= 2.72D-04
 ErrMax= 2.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.44D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
 Coeff-Com: -0.567D-02 0.805D-03 0.310D+00 0.694D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.566D-02 0.803D-03 0.310D+00 0.695D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.99D-05 MaxDP=4.97D-03 DE=-2.38D-04 OVMax= 1.69D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.25D-05    CP:  1.18D+00  1.11D+00  1.06D+00  9.19D-01
 E= -2905.10925391035     Delta-E=       -0.000050999020 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10925391035     IErMin= 5 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 3.28D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com:  0.179D-02-0.443D-01 0.119D+00 0.404D+00 0.520D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.179D-02-0.442D-01 0.119D+00 0.403D+00 0.521D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=4.52D-03 DE=-5.10D-05 OVMax= 1.02D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  1.18D+00  1.11D+00  1.07D+00  8.95D-01  8.92D-01
 E= -2905.10926545535     Delta-E=       -0.000011544997 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10926545535     IErMin= 6 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-06 BMatP= 7.13D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.116D-02-0.145D-01 0.245D-02 0.503D-01 0.188D+00 0.773D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.116D-02-0.145D-01 0.245D-02 0.502D-01 0.187D+00 0.774D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.34D-06 MaxDP=1.86D-03 DE=-1.15D-05 OVMax= 1.33D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.06D-06    CP:  1.18D+00  1.11D+00  1.08D+00  8.99D-01  8.93D-01
                    CP:  9.76D-01
 E= -2905.10927239987     Delta-E=       -0.000006944523 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10927239987     IErMin= 7 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 7.78D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Coeff-Com: -0.115D-03 0.844D-02-0.356D-01-0.105D+00-0.110D+00 0.261D+00
 Coeff-Com:  0.981D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.115D-03 0.843D-02-0.356D-01-0.105D+00-0.110D+00 0.261D+00
 Coeff:      0.981D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.11D-06 MaxDP=2.37D-03 DE=-6.94D-06 OVMax= 1.75D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.99D-06    CP:  1.18D+00  1.11D+00  1.08D+00  8.92D-01  9.43D-01
                    CP:  1.24D+00  1.37D+00
 E= -2905.10928022786     Delta-E=       -0.000007827996 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10928022786     IErMin= 8 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 4.72D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.114D-02 0.182D-01-0.214D-01-0.100D+00-0.237D+00-0.554D+00
 Coeff-Com:  0.457D+00 0.144D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.113D-02 0.182D-01-0.213D-01-0.100D+00-0.236D+00-0.553D+00
 Coeff:      0.456D+00 0.144D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=2.81D-03 DE=-7.83D-06 OVMax= 3.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.88D-06    CP:  1.18D+00  1.11D+00  1.08D+00  8.86D-01  9.64D-01
                    CP:  1.60D+00  2.20D+00  2.35D+00
 E= -2905.10929175945     Delta-E=       -0.000011531582 Rises=F Damp=F
 DIIS: error= 9.74D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10929175945     IErMin= 9 ErrMin= 9.74D-05
 ErrMax= 9.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 3.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-03-0.315D-02 0.304D-01 0.755D-01 0.561D-01-0.458D+00
 Coeff-Com: -0.874D+00 0.382D+00 0.179D+01
 Coeff:     -0.232D-03-0.315D-02 0.304D-01 0.755D-01 0.561D-01-0.458D+00
 Coeff:     -0.874D+00 0.382D+00 0.179D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=5.50D-03 DE=-1.15D-05 OVMax= 4.74D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.65D-06    CP:  1.18D+00  1.11D+00  1.09D+00  8.79D-01  9.26D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2905.10930159504     Delta-E=       -0.000009835590 Rises=F Damp=F
 DIIS: error= 3.47D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10930159504     IErMin=10 ErrMin= 3.47D-05
 ErrMax= 3.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-03-0.852D-02 0.195D-01 0.660D-01 0.116D+00 0.259D-01
 Coeff-Com: -0.487D+00-0.407D+00 0.674D+00 0.100D+01
 Coeff:      0.369D-03-0.852D-02 0.195D-01 0.660D-01 0.116D+00 0.259D-01
 Coeff:     -0.487D+00-0.407D+00 0.674D+00 0.100D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.33D-06 MaxDP=7.58D-04 DE=-9.84D-06 OVMax= 1.97D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.74D-06    CP:  1.18D+00  1.11D+00  1.09D+00  8.72D-01  9.27D-01
                    CP:  2.03D+00  3.00D+00  3.00D+00  2.87D+00  1.58D+00
 E= -2905.10930303087     Delta-E=       -0.000001435834 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10930303087     IErMin=11 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 3.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.147D-02-0.447D-03 0.290D-02 0.188D-01 0.796D-01
 Coeff-Com:  0.366D-01-0.161D+00-0.147D+00 0.246D+00 0.926D+00
 Coeff:      0.119D-03-0.147D-02-0.447D-03 0.290D-02 0.188D-01 0.796D-01
 Coeff:      0.366D-01-0.161D+00-0.147D+00 0.246D+00 0.926D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=3.43D-04 DE=-1.44D-06 OVMax= 4.51D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.86D-07    CP:  1.18D+00  1.11D+00  1.09D+00  8.74D-01  9.34D-01
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.10D+00
 E= -2905.10930313852     Delta-E=       -0.000000107647 Rises=F Damp=F
 DIIS: error= 8.77D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10930313852     IErMin=12 ErrMin= 8.77D-06
 ErrMax= 8.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 6.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-04 0.106D-02-0.348D-02-0.112D-01-0.128D-01 0.140D-01
 Coeff-Com:  0.104D+00 0.218D-01-0.167D+00-0.109D+00 0.311D+00 0.851D+00
 Coeff:     -0.275D-04 0.106D-02-0.348D-02-0.112D-01-0.128D-01 0.140D-01
 Coeff:      0.104D+00 0.218D-01-0.167D+00-0.109D+00 0.311D+00 0.851D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=2.76D-04 DE=-1.08D-07 OVMax= 1.75D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.90D-07    CP:  1.18D+00  1.11D+00  1.09D+00  8.75D-01  9.39D-01
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.23D+00  1.40D+00
 E= -2905.10930317359     Delta-E=       -0.000000035068 Rises=F Damp=F
 DIIS: error= 8.32D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10930317359     IErMin=13 ErrMin= 8.32D-06
 ErrMax= 8.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-04 0.696D-03-0.633D-03-0.383D-02-0.740D-02-0.232D-01
 Coeff-Com:  0.154D-01 0.518D-01 0.469D-02-0.983D-01-0.176D+00 0.209D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.431D-04 0.696D-03-0.633D-03-0.383D-02-0.740D-02-0.232D-01
 Coeff:      0.154D-01 0.518D-01 0.469D-02-0.983D-01-0.176D+00 0.209D+00
 Coeff:      0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.32D-07 MaxDP=1.80D-04 DE=-3.51D-08 OVMax= 1.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  1.18D+00  1.11D+00  1.09D+00  8.74D-01  9.44D-01
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.31D+00  1.75D+00  1.59D+00
 E= -2905.10930320312     Delta-E=       -0.000000029531 Rises=F Damp=F
 DIIS: error= 7.33D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10930320312     IErMin=14 ErrMin= 7.33D-06
 ErrMax= 7.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-04-0.833D-03 0.281D-02 0.913D-02 0.900D-02-0.125D-01
 Coeff-Com: -0.872D-01-0.747D-02 0.134D+00 0.783D-01-0.269D+00-0.707D+00
 Coeff-Com:  0.137D+00 0.171D+01
 Coeff:      0.206D-04-0.833D-03 0.281D-02 0.913D-02 0.900D-02-0.125D-01
 Coeff:     -0.872D-01-0.747D-02 0.134D+00 0.783D-01-0.269D+00-0.707D+00
 Coeff:      0.137D+00 0.171D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=2.81D-04 DE=-2.95D-08 OVMax= 2.44D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.62D-07    CP:  1.18D+00  1.11D+00  1.09D+00  8.72D-01  9.49D-01
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.33D+00  2.27D+00  2.58D+00  2.85D+00
 E= -2905.10930324676     Delta-E=       -0.000000043639 Rises=F Damp=F
 DIIS: error= 5.13D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10930324676     IErMin=15 ErrMin= 5.13D-06
 ErrMax= 5.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-04-0.114D-02 0.228D-02 0.936D-02 0.119D-01 0.148D-01
 Coeff-Com: -0.711D-01-0.503D-01 0.819D-01 0.140D+00-0.392D-01-0.678D+00
 Coeff-Com: -0.847D+00 0.119D+01 0.124D+01
 Coeff:      0.505D-04-0.114D-02 0.228D-02 0.936D-02 0.119D-01 0.148D-01
 Coeff:     -0.711D-01-0.503D-01 0.819D-01 0.140D+00-0.392D-01-0.678D+00
 Coeff:     -0.847D+00 0.119D+01 0.124D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=2.54D-04 DE=-4.36D-08 OVMax= 2.97D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.28D-07    CP:  1.18D+00  1.11D+00  1.09D+00  8.71D-01  9.55D-01
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.36D+00  2.84D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2905.10930327974     Delta-E=       -0.000000032986 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10930327974     IErMin=16 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 6.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-06 0.152D-03-0.873D-03-0.216D-02-0.151D-02 0.100D-01
 Coeff-Com:  0.248D-01-0.912D-02-0.440D-01-0.220D-02 0.107D+00 0.170D+00
 Coeff-Com: -0.301D+00-0.572D+00 0.337D+00 0.128D+01
 Coeff:      0.592D-06 0.152D-03-0.873D-03-0.216D-02-0.151D-02 0.100D-01
 Coeff:      0.248D-01-0.912D-02-0.440D-01-0.220D-02 0.107D+00 0.170D+00
 Coeff:     -0.301D+00-0.572D+00 0.337D+00 0.128D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.38D-07 MaxDP=2.15D-04 DE=-3.30D-08 OVMax= 2.11D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.89D-07    CP:  1.18D+00  1.11D+00  1.09D+00  8.70D-01  9.57D-01
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.77D+00
 E= -2905.10930328927     Delta-E=       -0.000000009526 Rises=F Damp=F
 DIIS: error= 4.99D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10930328927     IErMin=17 ErrMin= 4.99D-07
 ErrMax= 4.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 1.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.848D-05 0.247D-03-0.697D-03-0.221D-02-0.309D-02 0.152D-02
 Coeff-Com:  0.173D-01 0.752D-02-0.266D-01-0.253D-01 0.390D-01 0.176D+00
 Coeff-Com:  0.921D-01-0.396D+00-0.150D+00 0.353D+00 0.918D+00
 Coeff:     -0.848D-05 0.247D-03-0.697D-03-0.221D-02-0.309D-02 0.152D-02
 Coeff:      0.173D-01 0.752D-02-0.266D-01-0.253D-01 0.390D-01 0.176D+00
 Coeff:      0.921D-01-0.396D+00-0.150D+00 0.353D+00 0.918D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=7.42D-05 DE=-9.53D-09 OVMax= 4.26D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.24D-08    CP:  1.18D+00  1.11D+00  1.09D+00  8.70D-01  9.57D-01
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.91D+00  1.13D+00
 E= -2905.10930328985     Delta-E=       -0.000000000583 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10930328985     IErMin=18 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-11 BMatP= 4.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-05 0.356D-04-0.473D-04-0.146D-03-0.812D-03-0.387D-03
 Coeff-Com: -0.745D-03 0.380D-02 0.347D-03-0.577D-02-0.772D-02 0.164D-01
 Coeff-Com:  0.894D-01 0.569D-02-0.110D+00-0.182D+00 0.178D+00 0.101D+01
 Coeff:     -0.206D-05 0.356D-04-0.473D-04-0.146D-03-0.812D-03-0.387D-03
 Coeff:     -0.745D-03 0.380D-02 0.347D-03-0.577D-02-0.772D-02 0.164D-01
 Coeff:      0.894D-01 0.569D-02-0.110D+00-0.182D+00 0.178D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=3.02D-05 DE=-5.83D-10 OVMax= 9.73D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.73D-08    CP:  1.18D+00  1.11D+00  1.09D+00  8.70D-01  9.56D-01
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.93D+00  1.19D+00  1.38D+00
 E= -2905.10930328989     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10930328989     IErMin=19 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 8.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-05-0.355D-04 0.108D-03 0.340D-03 0.418D-03-0.235D-03
 Coeff-Com: -0.295D-02-0.839D-03 0.450D-02 0.355D-02-0.858D-02-0.294D-01
 Coeff-Com: -0.448D-02 0.703D-01 0.112D-01-0.786D-01-0.147D+00 0.155D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.107D-05-0.355D-04 0.108D-03 0.340D-03 0.418D-03-0.235D-03
 Coeff:     -0.295D-02-0.839D-03 0.450D-02 0.355D-02-0.858D-02-0.294D-01
 Coeff:     -0.448D-02 0.703D-01 0.112D-01-0.786D-01-0.147D+00 0.155D+00
 Coeff:      0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.79D-08 MaxDP=5.89D-06 DE=-3.73D-11 OVMax= 2.37D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.18D+00  1.11D+00  1.09D+00  8.70D-01  9.56D-01
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.93D+00  1.21D+00  1.51D+00  1.21D+00
 E= -2905.10930328981     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 8.13D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10930328989     IErMin=20 ErrMin= 8.13D-08
 ErrMax= 8.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 1.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-06-0.101D-04 0.245D-04 0.737D-04 0.187D-03-0.192D-04
 Coeff-Com: -0.367D-03-0.637D-03 0.739D-03 0.141D-02-0.888D-03-0.835D-02
 Coeff-Com: -0.140D-01 0.140D-01 0.181D-01 0.114D-01-0.594D-01-0.115D+00
 Coeff-Com:  0.251D+00 0.901D+00
 Coeff:      0.395D-06-0.101D-04 0.245D-04 0.737D-04 0.187D-03-0.192D-04
 Coeff:     -0.367D-03-0.637D-03 0.739D-03 0.141D-02-0.888D-03-0.835D-02
 Coeff:     -0.140D-01 0.140D-01 0.181D-01 0.114D-01-0.594D-01-0.115D+00
 Coeff:      0.251D+00 0.901D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=4.12D-06 DE= 7.73D-11 OVMax= 1.25D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10930328970     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 7.19D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10930328989     IErMin=20 ErrMin= 7.19D-08
 ErrMax= 7.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 4.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-05-0.252D-04-0.764D-04-0.650D-04 0.100D-03 0.759D-03
 Coeff-Com:  0.482D-04-0.125D-02-0.633D-03 0.319D-02 0.780D-02-0.274D-02
 Coeff-Com: -0.213D-01 0.133D-02 0.300D-01 0.448D-01-0.784D-01-0.383D+00
 Coeff-Com:  0.102D+00 0.130D+01
 Coeff:      0.602D-05-0.252D-04-0.764D-04-0.650D-04 0.100D-03 0.759D-03
 Coeff:      0.482D-04-0.125D-02-0.633D-03 0.319D-02 0.780D-02-0.274D-02
 Coeff:     -0.213D-01 0.133D-02 0.300D-01 0.448D-01-0.784D-01-0.383D+00
 Coeff:      0.102D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=5.37D-06 DE= 1.13D-10 OVMax= 2.01D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.44D-08    CP:  1.00D+00
 E= -2905.10930328978     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 5.67D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10930328989     IErMin=20 ErrMin= 5.67D-08
 ErrMax= 5.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-06-0.205D-05-0.373D-04 0.328D-04-0.113D-03 0.168D-03
 Coeff-Com: -0.408D-04-0.276D-03 0.620D-03 0.248D-02 0.644D-02-0.368D-02
 Coeff-Com: -0.879D-02-0.111D-01 0.293D-01 0.782D-01-0.133D+00-0.634D+00
 Coeff-Com: -0.111D+00 0.178D+01
 Coeff:     -0.786D-06-0.205D-05-0.373D-04 0.328D-04-0.113D-03 0.168D-03
 Coeff:     -0.408D-04-0.276D-03 0.620D-03 0.248D-02 0.644D-02-0.368D-02
 Coeff:     -0.879D-02-0.111D-01 0.293D-01 0.782D-01-0.133D+00-0.634D+00
 Coeff:     -0.111D+00 0.178D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=2.58D-06 DE=-7.91D-11 OVMax= 3.03D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.77D-09    CP:  1.00D+00  1.63D+00
 E= -2905.10930328994     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 3.79D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10930328994     IErMin=20 ErrMin= 3.79D-08
 ErrMax= 3.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-05-0.432D-05 0.166D-04-0.837D-04-0.161D-04 0.185D-03
 Coeff-Com:  0.170D-03-0.109D-02-0.288D-02-0.542D-03 0.836D-02 0.111D-02
 Coeff-Com: -0.839D-02-0.271D-01 0.166D-01 0.230D+00 0.460D-01-0.703D+00
 Coeff-Com: -0.285D+00 0.173D+01
 Coeff:      0.392D-05-0.432D-05 0.166D-04-0.837D-04-0.161D-04 0.185D-03
 Coeff:      0.170D-03-0.109D-02-0.288D-02-0.542D-03 0.836D-02 0.111D-02
 Coeff:     -0.839D-02-0.271D-01 0.166D-01 0.230D+00 0.460D-01-0.703D+00
 Coeff:     -0.285D+00 0.173D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=2.84D-06 DE=-1.66D-10 OVMax= 2.77D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.72D-09    CP:  1.00D+00  1.62D+00  1.97D+00
 E= -2905.10930328978     Delta-E=        0.000000000161 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10930328994     IErMin=20 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 7.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04 0.334D-05 0.549D-04-0.101D-03 0.320D-05 0.195D-03
 Coeff-Com: -0.296D-03-0.165D-02-0.397D-02 0.265D-02 0.532D-02 0.617D-02
 Coeff-Com: -0.213D-01-0.414D-01 0.112D+00 0.309D+00-0.630D-01-0.894D+00
 Coeff-Com:  0.287D+00 0.130D+01
 Coeff:      0.190D-04 0.334D-05 0.549D-04-0.101D-03 0.320D-05 0.195D-03
 Coeff:     -0.296D-03-0.165D-02-0.397D-02 0.265D-02 0.532D-02 0.617D-02
 Coeff:     -0.213D-01-0.414D-01 0.112D+00 0.309D+00-0.630D-01-0.894D+00
 Coeff:      0.287D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.28D-09 MaxDP=1.88D-06 DE= 1.61D-10 OVMax= 1.66D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.32D-09    CP:  1.00D+00  1.67D+00  2.27D+00  1.49D+00
 E= -2905.10930328988     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10930328994     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 3.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.929D-05 0.213D-04 0.174D-04-0.531D-04-0.323D-04 0.276D-03
 Coeff-Com:  0.425D-03-0.602D-03-0.208D-02 0.713D-03 0.390D-02 0.653D-02
 Coeff-Com: -0.107D-01-0.612D-01 0.438D-01 0.246D+00-0.113D+00-0.581D+00
 Coeff-Com:  0.336D+00 0.113D+01
 Coeff:     -0.929D-05 0.213D-04 0.174D-04-0.531D-04-0.323D-04 0.276D-03
 Coeff:      0.425D-03-0.602D-03-0.208D-02 0.713D-03 0.390D-02 0.653D-02
 Coeff:     -0.107D-01-0.612D-01 0.438D-01 0.246D+00-0.113D+00-0.581D+00
 Coeff:      0.336D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.99D-09 MaxDP=1.49D-06 DE=-1.00D-10 OVMax= 8.70D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.98D-09    CP:  1.00D+00  1.87D+00  2.19D+00  1.48D+00  2.00D+00
 E= -2905.10930328981     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 4.67D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10930328994     IErMin=20 ErrMin= 4.67D-09
 ErrMax= 4.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-14 BMatP= 1.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04-0.870D-06-0.453D-04-0.384D-04 0.280D-03 0.833D-03
 Coeff-Com:  0.382D-03-0.216D-02-0.522D-03 0.175D-02 0.550D-02-0.457D-02
 Coeff-Com: -0.471D-01-0.346D-01 0.108D+00 0.172D+00-0.269D+00-0.284D+00
 Coeff-Com:  0.307D+00 0.105D+01
 Coeff:      0.168D-04-0.870D-06-0.453D-04-0.384D-04 0.280D-03 0.833D-03
 Coeff:      0.382D-03-0.216D-02-0.522D-03 0.175D-02 0.550D-02-0.457D-02
 Coeff:     -0.471D-01-0.346D-01 0.108D+00 0.172D+00-0.269D+00-0.284D+00
 Coeff:      0.307D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.70D-09 MaxDP=1.05D-06 DE= 7.37D-11 OVMax= 3.42D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.08D-10    CP:  1.00D+00  1.91D+00  2.11D+00  1.52D+00  2.56D+00
                    CP:  1.37D+00
 E= -2905.10930328982     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.54D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10930328994     IErMin=20 ErrMin= 3.54D-09
 ErrMax= 3.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-15 BMatP= 3.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-05-0.101D-04-0.194D-04 0.174D-04 0.211D-03 0.349D-03
 Coeff-Com: -0.407D-03-0.410D-03-0.203D-03 0.123D-02 0.246D-02-0.247D-02
 Coeff-Com: -0.267D-01-0.241D-01 0.886D-01 0.433D-01-0.166D+00-0.128D+00
 Coeff-Com:  0.291D+00 0.921D+00
 Coeff:      0.822D-05-0.101D-04-0.194D-04 0.174D-04 0.211D-03 0.349D-03
 Coeff:     -0.407D-03-0.410D-03-0.203D-03 0.123D-02 0.246D-02-0.247D-02
 Coeff:     -0.267D-01-0.241D-01 0.886D-01 0.433D-01-0.166D+00-0.128D+00
 Coeff:      0.291D+00 0.921D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.22D-10 MaxDP=2.39D-07 DE=-1.55D-11 OVMax= 8.25D-08

 Error on total polarization charges =  0.01672
 SCF Done:  E(UBHandHLYP) =  -2905.10930329     A.U. after   27 cycles
            NFock= 27  Conv=0.92D-09     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900722470656D+03 PE=-1.122214544681D+04 EE= 3.242383268646D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Aug  5 21:01:54 2021, MaxMem=  4294967296 cpu:     12666.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11316071D+03


 **** Warning!!: The largest beta MO coefficient is  0.11768421D+03

 Leave Link  801 at Thu Aug  5 21:01:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 21:01:56 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 21:01:56 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 21:16:45 2021, MaxMem=  4294967296 cpu:     14132.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.66D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.52D+01 4.81D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.31D-01 1.70D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.84D-03 7.10D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.03D-05 7.76D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.39D-07 6.54D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.83D-09 5.22D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.45D-11 4.58D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.99D-13 4.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D-14 9.63D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.97D-16 1.63D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 22:40:48 2021, MaxMem=  4294967296 cpu:     80550.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Aug  5 22:41:07 2021, MaxMem=  4294967296 cpu:       292.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 22:41:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 22:51:15 2021, MaxMem=  4294967296 cpu:      9723.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.20241339D+00-2.99144473D+00-1.09382983D+00
 Polarizability= 2.37928259D+02 2.86102780D+00 2.11889703D+02
                -2.42553029D+00 4.16793171D+00 1.99355721D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006378   -0.000118891    0.000003136
      2        6           0.000085373   -0.000052091   -0.000012877
      3        6          -0.000059998    0.000008058   -0.000042252
      4        1          -0.000020816    0.000016968    0.000016245
      5        1          -0.000000216    0.000023343    0.000013652
      6        1          -0.000001341   -0.000005289    0.000013082
      7        6          -0.000032063    0.000027587    0.000091316
      8        1           0.000044435   -0.000215728   -0.000184684
      9        1           0.000013882    0.000002484    0.000012638
     10        1           0.000000503   -0.000002296    0.000002114
     11        6          -0.000055989   -0.000007582   -0.000249997
     12        8           0.000125492    0.000241574    0.000079617
     13        7          -0.000204081    0.000148422    0.000148587
     14        1           0.000214822   -0.000000774   -0.000117096
     15        1          -0.000100519    0.000174573    0.000094540
     16       29           0.000087602    0.000220516   -0.000101900
     17        1          -0.000000331   -0.000008270    0.000021491
     18        1          -0.000018409    0.000075819    0.000075225
     19        1           0.000285058    0.000134440   -0.000077765
     20        6          -0.000217940   -0.000053630    0.000043530
     21        6          -0.000551385   -0.000344880   -0.000246630
     22        1           0.000194796   -0.000279253    0.000222978
     23        6           0.000625956   -0.000035889   -0.000418690
     24        1           0.000211768   -0.000152297   -0.000250387
     25        8          -0.000205142    0.000435721    0.000029615
     26        6          -0.000331326   -0.000180388    0.000223224
     27        1          -0.000047172   -0.000027749    0.000017850
     28        7          -0.000989034    0.000290202   -0.000407996
     29        6          -0.000752344    0.000397613    0.000283565
     30        8           0.001092783   -0.000613762    0.000010744
     31        1          -0.000017039   -0.000137680   -0.000106044
     32        1           0.000069437   -0.000058596    0.000023067
     33       17          -0.000042548   -0.000208474   -0.000082331
     34        1          -0.000145506   -0.000006724    0.000168565
     35        1          -0.000031245    0.000114059    0.000126574
     36        8           0.000010732   -0.000026006    0.000100302
     37        1           0.000064903    0.000031280    0.000053462
     38        1           0.000573357   -0.000115328    0.000124778
     39        1           0.000158630   -0.000047156    0.000405557
     40        1          -0.000041461    0.000356078   -0.000106807
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001092783 RMS     0.000240888
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Aug  5 22:51:15 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001803271 RMS     0.000290270
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29027D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.80832.
 Iteration  1 RMS(Cart)=  0.17344742 RMS(Int)=  0.00495928
 Iteration  2 RMS(Cart)=  0.01117958 RMS(Int)=  0.00009584
 Iteration  3 RMS(Cart)=  0.00002680 RMS(Int)=  0.00009511
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009511
 ITry= 1 IFail=0 DXMaxC= 8.79D-01 DCOld= 1.00D+10 DXMaxT= 3.48D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91598   0.00022   0.00011   0.00000   0.00011   2.91610
    R2        2.86219   0.00006   0.00045   0.00000   0.00045   2.86265
    R3        2.78662  -0.00016  -0.00094   0.00000  -0.00094   2.78568
    R4        2.05340   0.00010  -0.00003   0.00000  -0.00003   2.05337
    R5        2.88136   0.00008  -0.00008   0.00000  -0.00008   2.88128
    R6        2.88297   0.00018   0.00005   0.00000   0.00005   2.88302
    R7        2.05542   0.00020   0.00030   0.00000   0.00030   2.05572
    R8        2.05254   0.00002  -0.00001   0.00000  -0.00001   2.05253
    R9        2.05110  -0.00001   0.00001   0.00000   0.00001   2.05112
   R10        2.04684  -0.00001   0.00005   0.00000   0.00005   2.04689
   R11        2.05372  -0.00002   0.00001   0.00000   0.00001   2.05374
   R12        2.05266  -0.00002  -0.00003   0.00000  -0.00003   2.05264
   R13        2.04992   0.00000  -0.00002   0.00000  -0.00002   2.04990
   R14        2.28104   0.00012   0.00007   0.00000   0.00007   2.28111
   R15        2.47054  -0.00017   0.00009   0.00000   0.00009   2.47063
   R16        1.90560  -0.00016  -0.00017   0.00000  -0.00017   1.90543
   R17        1.90942  -0.00014  -0.00012   0.00000  -0.00012   1.90930
   R18        3.82451   0.00004  -0.00015   0.00000  -0.00015   3.82435
   R19        3.84668  -0.00012  -0.00239   0.00000  -0.00225   3.84444
   R20        3.89653   0.00026   0.00795   0.00000   0.00783   3.90437
   R21        4.31803  -0.00019   0.00296   0.00000   0.00296   4.32100
   R22        2.05087   0.00002   0.00010   0.00000   0.00010   2.05097
   R23        2.05142   0.00007   0.00045   0.00000   0.00045   2.05187
   R24        2.05342  -0.00001  -0.00013   0.00000  -0.00013   2.05330
   R25        2.87910   0.00005   0.00052   0.00000   0.00052   2.87962
   R26        2.04996  -0.00002   0.00001   0.00000   0.00001   2.04997
   R27        2.88498  -0.00009  -0.00190   0.00000  -0.00190   2.88308
   R28        2.90891   0.00107  -0.00226   0.00000  -0.00226   2.90666
   R29        2.05534  -0.00041  -0.00044   0.00000  -0.00044   2.05490
   R30        2.05316  -0.00012  -0.00040   0.00000  -0.00040   2.05276
   R31        2.04921   0.00005   0.00024   0.00000   0.00024   2.04945
   R32        2.45255  -0.00038  -0.00059   0.00000  -0.00059   2.45196
   R33        1.81619   0.00004   0.00008   0.00000   0.00008   1.81627
   R34        2.78247   0.00101   0.00026   0.00000   0.00042   2.78289
   R35        2.85156  -0.00006   0.00092   0.00000   0.00088   2.85244
   R36        2.05093   0.00039   0.00279   0.00000   0.00279   2.05372
   R37        1.90343   0.00011   0.00027   0.00000   0.00027   1.90370
   R38        1.90650   0.00011   0.00118   0.00000   0.00118   1.90768
   R39        2.29795  -0.00094  -0.00079   0.00000  -0.00096   2.29699
   R40        1.81497  -0.00001  -0.00006   0.00000  -0.00006   1.81491
    A1        2.02074   0.00027   0.00109   0.00000   0.00109   2.02184
    A2        1.96203   0.00002  -0.00099   0.00000  -0.00099   1.96103
    A3        1.89534  -0.00004   0.00025   0.00000   0.00025   1.89559
    A4        1.88010  -0.00020   0.00013   0.00000   0.00013   1.88023
    A5        1.82972  -0.00005  -0.00051   0.00000  -0.00051   1.82921
    A6        1.86555  -0.00003   0.00001   0.00000   0.00001   1.86556
    A7        1.97244  -0.00003   0.00002   0.00000   0.00002   1.97245
    A8        1.96878   0.00013  -0.00006   0.00000  -0.00006   1.96872
    A9        1.81256   0.00000   0.00006   0.00000   0.00006   1.81262
   A10        1.94874  -0.00011   0.00030   0.00000   0.00030   1.94904
   A11        1.86614  -0.00002   0.00003   0.00000   0.00003   1.86617
   A12        1.88478   0.00004  -0.00039   0.00000  -0.00039   1.88440
   A13        1.94108   0.00001  -0.00025   0.00000  -0.00025   1.94082
   A14        1.90796   0.00000   0.00020   0.00000   0.00020   1.90816
   A15        1.95295   0.00000  -0.00004   0.00000  -0.00004   1.95290
   A16        1.88237  -0.00002  -0.00015   0.00000  -0.00015   1.88222
   A17        1.89117   0.00001   0.00011   0.00000   0.00011   1.89127
   A18        1.88620   0.00001   0.00014   0.00000   0.00014   1.88634
   A19        1.96656   0.00037   0.00008   0.00000   0.00008   1.96664
   A20        1.94325  -0.00008  -0.00015   0.00000  -0.00015   1.94311
   A21        1.91554  -0.00006   0.00009   0.00000   0.00009   1.91564
   A22        1.88744  -0.00017  -0.00027   0.00000  -0.00027   1.88717
   A23        1.86867  -0.00010   0.00024   0.00000   0.00024   1.86891
   A24        1.87882   0.00002   0.00002   0.00000   0.00002   1.87884
   A25        2.14657  -0.00024   0.00071   0.00000   0.00071   2.14728
   A26        1.99304   0.00017  -0.00059   0.00000  -0.00059   1.99245
   A27        2.14286   0.00006  -0.00013   0.00000  -0.00013   2.14272
   A28        1.90108  -0.00009   0.00031   0.00000   0.00032   1.90140
   A29        1.92250   0.00001   0.00026   0.00000   0.00025   1.92275
   A30        1.98657   0.00014   0.00232   0.00000   0.00233   1.98890
   A31        1.85384   0.00005   0.00139   0.00000   0.00138   1.85522
   A32        1.92949  -0.00001  -0.00544   0.00000  -0.00544   1.92405
   A33        1.86565  -0.00010   0.00112   0.00000   0.00111   1.86676
   A34        1.58673   0.00009  -0.00671   0.00000  -0.00691   1.57982
   A35        1.66895  -0.00033  -0.00735   0.00000  -0.00735   1.66160
   A36        1.40044  -0.00010  -0.00330   0.00000  -0.00302   1.39742
   A37        1.67253   0.00011  -0.00172   0.00000  -0.00208   1.67045
   A38        2.72864   0.00001   0.02766   0.00000   0.02773   2.75637
   A39        1.88774  -0.00018   0.00046   0.00000   0.00046   1.88821
   A40        1.94348  -0.00010   0.00045   0.00000   0.00045   1.94393
   A41        1.88646   0.00008  -0.00061   0.00000  -0.00061   1.88584
   A42        1.95400   0.00049  -0.00064   0.00000  -0.00064   1.95336
   A43        1.87422  -0.00014   0.00008   0.00000   0.00008   1.87430
   A44        1.91537  -0.00015   0.00024   0.00000   0.00024   1.91561
   A45        1.88562   0.00037  -0.00111   0.00000  -0.00111   1.88451
   A46        1.88808  -0.00044  -0.00055   0.00000  -0.00055   1.88753
   A47        1.84134  -0.00036  -0.00124   0.00000  -0.00124   1.84010
   A48        1.95336  -0.00054  -0.00345   0.00000  -0.00345   1.94991
   A49        1.93395  -0.00085  -0.00291   0.00000  -0.00291   1.93104
   A50        1.95605   0.00180   0.00908   0.00000   0.00908   1.96512
   A51        1.96299   0.00005  -0.00219   0.00000  -0.00219   1.96079
   A52        1.95727   0.00025   0.00183   0.00000   0.00183   1.95910
   A53        1.91332  -0.00016  -0.00108   0.00000  -0.00108   1.91224
   A54        1.88278  -0.00005   0.00303   0.00000   0.00303   1.88581
   A55        1.86561   0.00005  -0.00113   0.00000  -0.00112   1.86448
   A56        1.87768  -0.00016  -0.00052   0.00000  -0.00052   1.87716
   A57        1.93366   0.00008  -0.00001   0.00000  -0.00001   1.93365
   A58        1.99461   0.00105   0.01033   0.00000   0.01016   2.00477
   A59        1.95528   0.00012   0.01921   0.00000   0.01902   1.97430
   A60        1.89459  -0.00081  -0.00630   0.00000  -0.00622   1.88837
   A61        1.87979  -0.00051  -0.00308   0.00000  -0.00257   1.87722
   A62        1.89268  -0.00004  -0.01010   0.00000  -0.01015   1.88252
   A63        1.83976   0.00012  -0.01331   0.00000  -0.01338   1.82638
   A64        1.99369   0.00004  -0.00893   0.00000  -0.00815   1.98554
   A65        1.90330  -0.00010  -0.00021   0.00000  -0.00043   1.90287
   A66        1.83770   0.00007   0.00917   0.00000   0.00897   1.84667
   A67        1.93879  -0.00010  -0.00333   0.00000  -0.00365   1.93514
   A68        1.93242   0.00010   0.00102   0.00000   0.00075   1.93317
   A69        1.84999  -0.00001   0.00371   0.00000   0.00391   1.85390
   A70        2.00071  -0.00024   0.00341   0.00000   0.00326   2.00397
   A71        2.14168  -0.00029   0.00007   0.00000  -0.00008   2.14160
   A72        2.14067   0.00052  -0.00380   0.00000  -0.00349   2.13718
   A73        2.00642   0.00005  -0.00370   0.00000  -0.00337   2.00304
   A74        1.91996  -0.00016  -0.00045   0.00000  -0.00045   1.91951
   A75        2.98717  -0.00001  -0.01001   0.00000  -0.00993   2.97723
   A76        2.99348   0.00061   0.04528   0.00000   0.04528   3.03876
    D1       -1.35726  -0.00010  -0.00329   0.00000  -0.00329  -1.36054
    D2        0.87399  -0.00017  -0.00291   0.00000  -0.00291   0.87108
    D3        2.91015  -0.00006  -0.00336   0.00000  -0.00336   2.90678
    D4        2.75481  -0.00006  -0.00350   0.00000  -0.00350   2.75131
    D5       -1.29713  -0.00013  -0.00313   0.00000  -0.00313  -1.30025
    D6        0.73903  -0.00003  -0.00358   0.00000  -0.00358   0.73545
    D7        0.69435  -0.00001  -0.00308   0.00000  -0.00308   0.69127
    D8        2.92560  -0.00008  -0.00270   0.00000  -0.00270   2.92290
    D9       -1.32143   0.00002  -0.00315   0.00000  -0.00315  -1.32458
   D10       -2.37494  -0.00012   0.00057   0.00000   0.00057  -2.37437
   D11        0.80661  -0.00004   0.00078   0.00000   0.00078   0.80739
   D12       -0.16200  -0.00006   0.00017   0.00000   0.00017  -0.16183
   D13        3.01956   0.00003   0.00038   0.00000   0.00038   3.01993
   D14        1.82046  -0.00020  -0.00001   0.00000  -0.00001   1.82045
   D15       -1.28117  -0.00012   0.00020   0.00000   0.00020  -1.28097
   D16       -1.36021  -0.00006  -0.01258   0.00000  -0.01257  -1.37278
   D17        0.66651  -0.00004  -0.01058   0.00000  -0.01058   0.65593
   D18        2.76137  -0.00007  -0.00737   0.00000  -0.00738   2.75398
   D19        2.67613  -0.00027  -0.01337   0.00000  -0.01337   2.66276
   D20       -1.58034  -0.00026  -0.01138   0.00000  -0.01137  -1.59171
   D21        0.51451  -0.00028  -0.00817   0.00000  -0.00817   0.50634
   D22        0.71777  -0.00011  -0.01285   0.00000  -0.01284   0.70493
   D23        2.74449  -0.00010  -0.01085   0.00000  -0.01085   2.73364
   D24       -1.44384  -0.00012  -0.00764   0.00000  -0.00765  -1.45149
   D25       -0.90448   0.00002  -0.00147   0.00000  -0.00147  -0.90595
   D26       -2.98111   0.00004  -0.00126   0.00000  -0.00126  -2.98237
   D27        1.21327   0.00003  -0.00154   0.00000  -0.00154   1.21173
   D28        3.13703  -0.00003  -0.00166   0.00000  -0.00166   3.13537
   D29        1.06040  -0.00001  -0.00145   0.00000  -0.00145   1.05895
   D30       -1.02840  -0.00002  -0.00173   0.00000  -0.00173  -1.03013
   D31        1.07905  -0.00001  -0.00138   0.00000  -0.00138   1.07767
   D32       -0.99758   0.00001  -0.00116   0.00000  -0.00116  -0.99875
   D33       -3.08639   0.00001  -0.00144   0.00000  -0.00144  -3.08783
   D34        0.92754  -0.00001  -0.00282   0.00000  -0.00282   0.92472
   D35       -1.19660   0.00000  -0.00242   0.00000  -0.00242  -1.19902
   D36        3.00813   0.00006  -0.00241   0.00000  -0.00241   3.00572
   D37       -3.11202  -0.00004  -0.00260   0.00000  -0.00260  -3.11462
   D38        1.04702  -0.00003  -0.00219   0.00000  -0.00219   1.04483
   D39       -1.03144   0.00003  -0.00218   0.00000  -0.00218  -1.03362
   D40       -1.06526  -0.00010  -0.00263   0.00000  -0.00263  -1.06788
   D41        3.09378  -0.00009  -0.00222   0.00000  -0.00222   3.09156
   D42        1.01533  -0.00003  -0.00221   0.00000  -0.00221   1.01312
   D43        3.09642  -0.00005  -0.00101   0.00000  -0.00101   3.09540
   D44       -0.00531   0.00004  -0.00083   0.00000  -0.00083  -0.00614
   D45       -2.17497  -0.00015   0.02162   0.00000   0.02165  -2.15331
   D46        1.36407  -0.00009  -0.00328   0.00000  -0.00326   1.36081
   D47        1.96206  -0.00012   0.02369   0.00000   0.02371   1.98577
   D48       -0.78209  -0.00006  -0.00120   0.00000  -0.00120  -0.78329
   D49       -0.04833  -0.00012   0.02421   0.00000   0.02423  -0.02410
   D50       -2.79248  -0.00006  -0.00068   0.00000  -0.00068  -2.79316
   D51       -2.18567  -0.00030  -0.09277   0.00000  -0.09283  -2.27850
   D52        1.88994   0.00008  -0.07182   0.00000  -0.07195   1.81800
   D53       -0.11988   0.00002  -0.08418   0.00000  -0.08408  -0.20397
   D54        1.88659  -0.00029  -0.09237   0.00000  -0.09240   1.79419
   D55       -0.32098   0.00009  -0.07142   0.00000  -0.07152  -0.39250
   D56       -2.33081   0.00004  -0.08379   0.00000  -0.08365  -2.41446
   D57       -0.12234  -0.00015  -0.08270   0.00000  -0.08273  -0.20507
   D58       -2.32991   0.00023  -0.06175   0.00000  -0.06185  -2.39176
   D59        1.94345   0.00018  -0.07411   0.00000  -0.07399   1.86946
   D60       -0.07426  -0.00004  -0.11041   0.00000  -0.11050  -0.18477
   D61       -2.25494   0.00014  -0.09940   0.00000  -0.09945  -2.35439
   D62        2.04956   0.00016  -0.10816   0.00000  -0.10823   1.94133
   D63        2.65618  -0.00004  -0.08112   0.00000  -0.08114   2.57504
   D64        0.47550   0.00013  -0.07012   0.00000  -0.07008   0.40541
   D65       -1.50318   0.00016  -0.07887   0.00000  -0.07887  -1.58205
   D66        3.04943   0.00074   0.10618   0.00000   0.10620  -3.12755
   D67        0.05596   0.00013   0.06090   0.00000   0.06091   0.11687
   D68       -1.37857   0.00009   0.08866   0.00000   0.08853  -1.29005
   D69       -1.03787   0.00004  -0.00463   0.00000  -0.00463  -1.04250
   D70       -3.11472   0.00067  -0.00121   0.00000  -0.00121  -3.11592
   D71        0.97125  -0.00064  -0.00830   0.00000  -0.00830   0.96295
   D72        3.12952   0.00000  -0.00510   0.00000  -0.00510   3.12442
   D73        1.05268   0.00063  -0.00168   0.00000  -0.00168   1.05100
   D74       -1.14453  -0.00068  -0.00877   0.00000  -0.00877  -1.15331
   D75        1.05013  -0.00003  -0.00495   0.00000  -0.00495   1.04518
   D76       -1.02671   0.00060  -0.00153   0.00000  -0.00153  -1.02824
   D77        3.05926  -0.00071  -0.00863   0.00000  -0.00863   3.05063
   D78       -3.11416   0.00016   0.00791   0.00000   0.00791  -3.10625
   D79        1.04324   0.00000   0.00420   0.00000   0.00420   1.04744
   D80       -1.04121   0.00014   0.00440   0.00000   0.00440  -1.03681
   D81       -1.03877   0.00000   0.00414   0.00000   0.00414  -1.03463
   D82        3.11863  -0.00015   0.00043   0.00000   0.00043   3.11906
   D83        1.03418  -0.00001   0.00063   0.00000   0.00063   1.03481
   D84        1.14630  -0.00015   0.00463   0.00000   0.00463   1.15092
   D85       -0.97949  -0.00030   0.00092   0.00000   0.00092  -0.97857
   D86       -3.06394  -0.00016   0.00112   0.00000   0.00112  -3.06282
   D87       -3.13139  -0.00023   0.00275   0.00000   0.00264  -3.12875
   D88       -0.98726  -0.00001   0.02280   0.00000   0.02292  -0.96434
   D89        1.03709  -0.00028   0.01350   0.00000   0.01350   1.05059
   D90        1.11519  -0.00003   0.00621   0.00000   0.00609   1.12128
   D91       -3.02387   0.00019   0.02625   0.00000   0.02637  -2.99750
   D92       -0.99952  -0.00009   0.01696   0.00000   0.01695  -0.98256
   D93       -1.08052  -0.00003   0.00612   0.00000   0.00601  -1.07451
   D94        1.06360   0.00019   0.02617   0.00000   0.02629   1.08989
   D95        3.08795  -0.00009   0.01688   0.00000   0.01687   3.10482
   D96        3.11407   0.00005  -0.01528   0.00000  -0.01527   3.09879
   D97       -0.01083   0.00020  -0.00114   0.00000  -0.00115  -0.01197
   D98        2.26323   0.00048   0.16510   0.00000   0.16513   2.42836
   D99       -1.85822   0.00030   0.15547   0.00000   0.15552  -1.70270
   D100       0.19240   0.00029   0.15862   0.00000   0.15856   0.35095
   D101       0.07866  -0.00003   0.13467   0.00000   0.13474   0.21340
   D102       2.24040  -0.00021   0.12504   0.00000   0.12513   2.36553
   D103      -1.99217  -0.00022   0.12819   0.00000   0.12817  -1.86400
   D104      -1.90419   0.00011   0.15643   0.00000   0.15642  -1.74777
   D105       0.25755  -0.00007   0.14680   0.00000   0.14681   0.40436
   D106       2.30817  -0.00008   0.14995   0.00000   0.14985   2.45801
   D107       0.91539  -0.00076  -0.10338   0.00000  -0.10336   0.81202
   D108      -2.24290  -0.00091  -0.11743   0.00000  -0.11741  -2.36031
   D109       3.12325   0.00029  -0.07850   0.00000  -0.07854   3.04471
   D110      -0.03503   0.00014  -0.09255   0.00000  -0.09259  -0.12762
   D111      -1.14193   0.00007  -0.09766   0.00000  -0.09763  -1.23956
   D112       1.98297  -0.00008  -0.11171   0.00000  -0.11168   1.87129
   D113       3.09732  -0.00034  -0.01184   0.00000  -0.01184   3.08547
   D114      -0.02624  -0.00018   0.00328   0.00000   0.00328  -0.02296
         Item               Value     Threshold  Converged?
 Maximum Force            0.001803     0.000450     NO 
 RMS     Force            0.000290     0.000300     YES
 Maximum Displacement     0.878548     0.001800     NO 
 RMS     Displacement     0.172345     0.001200     NO 
 Predicted change in Energy=-1.192897D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 22:51:20 2021, MaxMem=  4294967296 cpu:        79.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.702532    0.212535    0.097082
      2          6           0       -3.908291   -0.695600    0.417535
      3          6           0       -5.153663   -0.338648   -0.386435
      4          1           0       -5.387476    0.718500   -0.299825
      5          1           0       -6.000941   -0.899070   -0.004140
      6          1           0       -5.038723   -0.577770   -1.436609
      7          6           0       -3.574980   -2.180515    0.310418
      8          1           0       -2.704849   -2.458229    0.899368
      9          1           0       -3.392296   -2.471129   -0.720125
     10          1           0       -4.408577   -2.770733    0.675744
     11          6           0       -1.965546   -0.097927   -1.189474
     12          8           0       -0.761271   -0.123225   -1.268244
     13          7           0       -1.711434    0.234467    1.188078
     14          1           0       -2.041504    0.846967    1.917866
     15          1           0       -1.630076   -0.683058    1.603225
     16         29           0        0.145713    0.783135    0.600215
     17          1           0        4.569052   -1.370584    0.131672
     18          1           0        5.446288    0.929264   -0.113345
     19          1           0        4.451017    1.172860   -1.543770
     20          6           0        4.956952    0.424026   -0.940541
     21          6           0        3.997119   -0.650935   -0.445331
     22          1           0        2.766457   -0.723504   -2.248598
     23          6           0        3.332019   -1.390440   -1.602230
     24          1           0        2.662657   -2.174060   -1.258893
     25          8           0        2.781307   -2.119497    1.682060
     26          6           0        2.976937   -0.054926    0.539487
     27          1           0        5.724533   -0.027061   -1.560320
     28          7           0        2.069222    0.948843   -0.041179
     29          6           0        2.125402   -1.101418    1.216369
     30          8           0        0.922563   -0.981134    1.343609
     31          1           0        2.190277   -2.728962    2.132620
     32          1           0        4.091808   -1.856664   -2.219921
     33         17           0       -0.319234    3.019925    0.505272
     34          1           0       -4.130292   -0.475815    1.459555
     35          1           0       -3.059010    1.231576   -0.026085
     36          8           0       -2.746318   -0.290013   -2.220395
     37          1           0       -2.218323   -0.440644   -3.008376
     38          1           0        3.524458    0.419729    1.349440
     39          1           0        2.398770    1.882112    0.146562
     40          1           0        2.032669    0.859509   -1.046057
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543131   0.000000
     3  C    2.558443   1.524708   0.000000
     4  H    2.760880   2.168472   1.086155   0.000000
     5  H    3.482156   2.144387   1.085404   1.755079   0.000000
     6  H    2.904235   2.174767   1.083169   1.759040   1.755296
     7  C    2.556045   1.525628   2.523949   3.473014   2.761582
     8  H    2.788664   2.187989   3.484624   4.327373   3.756532
     9  H    2.888885   2.170951   2.785900   3.785648   3.128744
    10  H    3.485015   2.150148   2.756523   3.752962   2.549704
    11  C    1.514847   2.591129   3.296499   3.628723   4.281502
    12  O    2.396945   3.615688   4.485209   4.800844   5.445552
    13  N    1.474119   2.506979   3.828380   3.995175   4.594145
    14  H    2.038312   2.848754   4.049817   4.016240   4.734965
    15  H    2.054438   2.568323   4.061161   4.438920   4.662054
    16  Cu   2.948089   4.319141   5.505929   5.606284   6.401282
    17  H    7.442003   8.508976   9.791043  10.182480  10.581377
    18  H    8.182986   9.509478  10.679005  10.837418  11.592834
    19  H    7.401884   8.787258   9.791525   9.927224  10.766001
    20  C    7.732340   9.038278  10.154468  10.368433  11.077132
    21  C    6.776807   7.952486   9.156298   9.485101  10.010865
    22  H    6.023972   7.187581   8.145187   8.506686   9.051834
    23  C    6.470935   7.548798   8.636621   9.064959   9.481534
    24  H    6.026588   6.940721   8.076186   8.607633   8.846352
    25  O    6.166281   6.955374   8.391296   8.871928   9.025553
    26  C    5.702949   6.916047   8.188069   8.441921   9.033848
    27  H    8.591846   9.856478  10.945787  11.208098  11.860390
    28  N    4.830207   6.216532   7.344855   7.464737   8.279111
    29  C    5.127205   6.099859   7.492369   7.877454   8.219979
    30  O    4.014971   4.927098   6.350304   6.738414   7.053940
    31  H    6.060973   6.653466   8.123588   8.673183   8.660849
    32  H    7.470819   8.503283   9.546977  10.008749  10.377391
    33  Cl   3.705154   5.166639   5.953726   5.624217   6.920970
    34  H    2.090133   1.087840   2.115131   2.470287   2.412649
    35  H    1.086596   2.152228   2.642541   2.399986   3.632505
    36  O    2.371745   2.910904   3.026729   3.417807   3.984384
    37  H    3.210136   3.828559   3.937156   4.327053   4.852194
    38  H    6.355055   7.573517   8.882464   9.068180   9.711057
    39  H    5.367794   6.818874   7.890190   7.885358   8.849454
    40  H    4.914008   6.313119   7.315329   7.458907   8.289577
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786295   0.000000
     8  H    3.799985   1.086792   0.000000
     9  H    2.609383   1.086209   1.759406   0.000000
    10  H    3.109374   1.084760   1.746527   1.752439   0.000000
    11  C    3.120215   3.029377   3.237415   2.808557   4.073246
    12  O    4.304830   3.826432   3.732061   3.568667   4.908282
    13  N    4.315039   3.174151   2.884587   3.713057   4.070418
    14  H    4.718655   3.755141   3.521603   4.448978   4.498184
    15  H    4.568430   2.774234   2.191296   3.420610   3.597037
    16  Cu   5.734029   4.765581   4.326850   4.985082   5.777304
    17  H    9.767160   8.186159   7.394725   8.082068   9.102431
    18  H   10.675095   9.551628   8.884916   9.489543  10.556089
    19  H    9.650459   8.893805   8.388095   8.687612   9.948396
    20  C   10.057991   9.007907   8.390223   8.839708  10.026564
    21  C    9.090348   7.761923   7.070423   7.615252   8.741057
    22  H    7.848656   6.991801   6.546308   6.581844   8.013991
    23  C    8.411730   7.210346   6.621325   6.867490   8.186038
    24  H    7.867082   6.432021   5.792146   6.086130   7.355351
    25  O    8.558966   6.502885   5.552049   6.633816   7.289117
    26  C    8.272190   6.891895   6.179649   6.927610   7.870196
    27  H   10.778046   9.727178   9.111264   9.476074  10.733483
    28  N    7.402746   6.463244   5.940077   6.479611   7.504073
    29  C    7.657493   5.871930   5.027201   6.005923   6.765484
    30  O    6.590087   4.768008   3.941735   5.009700   5.663017
    31  H    8.344187   6.071195   5.055339   6.274532   6.757892
    32  H    9.252877   8.080045   7.502425   7.657595   9.026458
    33  Cl   6.244028   6.138601   5.988041   6.410693   7.091087
    34  H    3.037006   2.129527   2.505127   3.045804   2.440993
    35  H    3.030276   3.467250   3.820544   3.781904   4.281632
    36  O    2.439723   3.265838   3.799448   2.724953   4.159893
    37  H    3.231704   3.985231   4.424683   3.276763   4.878450
    38  H    9.060085   7.631701   6.876733   7.776994   8.577060
    39  H    7.992106   7.226166   6.741824   7.296458   8.262504
    40  H    7.226540   6.521311   6.102142   6.374137   7.591634
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207114   0.000000
    13  N    2.414086   2.657869   0.000000
    14  H    3.248716   3.568132   1.008313   0.000000
    15  H    2.872992   3.051814   1.010356   1.615317   0.000000
    16  Cu   2.904595   2.266108   2.023761   2.554250   2.511808
    17  H    6.787198   5.650488   6.567852   7.197741   6.408381
    18  H    7.559661   6.401197   7.308175   7.758842   7.457958
    19  H    6.550779   5.378075   6.805833   7.364914   7.094202
    20  C    6.946609   5.753689   7.002450   7.571510   7.147399
    21  C    6.034313   4.857771   6.003293   6.655327   5.988567
    22  H    4.889269   3.710296   5.725378   6.553038   5.845313
    23  C    5.468561   4.297954   5.988535   6.802339   5.949598
    24  H    5.073008   3.991152   5.560696   6.430205   5.370509
    25  O    5.904665   5.023869   5.096066   5.667012   4.640030
    26  C    5.236343   4.152921   4.741860   5.281864   4.769765
    27  H    7.699342   6.493090   7.931941   8.554124   8.032972
    28  N    4.323617   3.265992   4.039153   4.554811   4.364857
    29  C    4.850870   3.932308   4.062844   4.653108   3.798461
    30  O    3.941794   3.223830   2.905136   3.529507   2.583064
    31  H    5.935446   5.202632   4.989731   5.544489   4.365899
    32  H    6.391128   5.240503   7.047332   7.877082   6.980956
    33  Cl   3.911970   3.635952   3.187980   3.111813   4.078712
    34  H    3.441842   4.349197   2.535563   2.514526   2.512901
    35  H    2.077670   2.942456   2.069874   2.227598   2.891769
    36  O    1.307402   2.207900   3.600521   4.349103   4.002568
    37  H    1.868089   2.291683   4.280529   5.094808   4.655283
    38  H    6.070765   5.051191   5.241652   5.611200   5.277288
    39  H    4.975219   4.001113   4.548984   4.891326   4.993352
    40  H    4.113754   2.970056   4.404581   5.038242   4.776391
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.942062   0.000000
    18  H    5.350386   2.473637   0.000000
    19  H    4.825371   3.047975   1.759551   0.000000
    20  C    5.064673   2.126202   1.085804   1.086558   0.000000
    21  C    4.240643   1.085327   2.169640   2.176884   1.523829
    22  H    4.153794   3.055118   3.804267   2.632627   2.797517
    23  C    4.441593   2.130037   3.473894   2.797514   2.523989
    24  H    4.305380   2.492707   4.323368   3.805426   3.480687
    25  O    4.067188   2.482056   4.429508   4.902400   4.252172
    26  C    2.953280   2.105256   2.737247   2.832019   2.518003
    27  H    6.037183   2.450108   1.756621   1.749837   1.084798
    28  N    2.034388   3.414494   3.377894   2.825051   3.069734
    29  C    2.801849   2.687088   4.113404   4.266051   3.872585
    30  O    2.066102   3.862298   5.122151   5.042483   4.844389
    31  H    4.343194   3.392279   5.387819   5.818162   5.200014
    32  H    5.522081   2.448270   3.746155   3.124777   2.754421
    33  Cl   2.286573   6.581146   6.163992   5.510491   6.055345
    34  H    4.539564   8.845478   9.806078   9.239966   9.441832
    35  H    3.295998   8.061232   8.511117   7.662070   8.108268
    36  O    4.179872   7.759800   8.546642   7.375598   7.841443
    37  H    4.484220   7.536123   8.306872   7.016307   7.517190
    38  H    3.479845   2.404030   2.468359   3.129917   2.701124
    39  H    2.547512   3.910292   3.203567   2.751723   3.138806
    40  H    2.505324   3.576814   3.539437   2.488838   2.958413
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184392   0.000000
    23  C    1.525660   1.087408   0.000000
    24  H    2.182334   1.759092   1.086272   0.000000
    25  O    2.856687   4.171221   3.409012   2.943851   0.000000
    26  C    1.538136   2.874842   2.548849   2.797083   2.367740
    27  H    2.148577   3.115923   2.754030   3.751740   4.853235
    28  N    2.537600   2.855798   3.082820   3.404044   3.590449
    29  C    2.543129   3.543977   3.079604   2.750659   1.297522
    30  O    3.572426   4.046019   3.827659   3.350226   2.205754
    31  H    3.772095   4.852723   4.128477   3.468922   0.961129
    32  H    2.147538   1.743969   1.084521   1.751224   4.124554
    33  Cl   5.745412   5.578400   6.101191   6.243511   6.116522
    34  H    8.349495   7.834342   8.117707   7.511202   7.107841
    35  H    7.314955   6.534369   7.085510   6.771680   6.946708
    36  O    6.982482   5.529864   6.207999   5.807850   7.009337
    37  H    6.726450   5.050278   5.803935   5.467118   7.057976
    38  H    2.142646   3.850640   3.467866   3.778074   2.666566
    39  H    3.053094   3.558261   3.826072   4.300869   4.303134
    40  H    2.549780   2.119075   2.657049   3.105595   4.108230
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458216   0.000000
    28  N    1.472641   4.076945   0.000000
    29  C    1.509446   4.670973   2.405858   0.000000
    30  O    2.392681   5.692274   2.637664   1.215517   0.000000
    31  H    3.210510   5.781786   4.273909   1.868856   2.298813
    32  H    3.479013   2.539353   4.087620   4.030538   4.848650
    33  Cl   4.507840   7.076575   3.208225   4.844313   4.272392
    34  H    7.178884  10.316909   6.535735   6.291600   5.079384
    35  H    6.197388   9.004925   5.136042   5.819337   4.756582
    36  O    6.358290   8.500597   5.428919   6.016925   5.161440
    37  H    6.302922   8.084360   5.396107   6.095329   5.394169
    38  H    1.086784   3.675141   2.081224   2.070979   2.955048
    39  H    2.059316   4.197510   1.007393   3.181300   3.436609
    40  H    2.059559   3.831493   1.009503   2.995398   3.214157
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.829217   0.000000
    33  Cl   6.480401   7.117941   0.000000
    34  H    6.743833   9.113079   5.258804   0.000000
    35  H    6.921046   8.092239   3.314651   2.503988   0.000000
    36  O    7.019058   7.015294   4.927036   3.935981   2.688495
    37  H    7.148565   6.514946   5.284675   4.859966   3.520956
    38  H    3.508228   4.271322   4.716736   7.707744   6.774453
    39  H    5.024927   4.737623   2.968305   7.064873   5.499124
    40  H    4.796452   3.604942   3.550418   6.785519   5.206147
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960407   0.000000
    38  H    7.250522   7.260187   0.000000
    39  H    6.065685   6.055276   2.202873   0.000000
    40  H    5.053630   4.859220   2.856089   1.613099   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.62D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.720501    0.165436   -0.070190
      2          6           0        3.915664   -0.722088   -0.476564
      3          6           0        5.179728   -0.421573    0.321287
      4          1           0        5.415326    0.638495    0.299385
      5          1           0        6.016371   -0.957312   -0.115880
      6          1           0        5.087135   -0.729239    1.355706
      7          6           0        3.579525   -2.210135   -0.460195
      8          1           0        2.695632   -2.446558   -1.046671
      9          1           0        3.418588   -2.567744    0.552754
     10          1           0        4.402759   -2.776697   -0.882094
     11          6           0        2.010977   -0.227715    1.209174
     12          8           0        0.808650   -0.255640    1.312876
     13          7           0        1.705660    0.261390   -1.135046
     14          1           0        2.021724    0.920025   -1.830026
     15          1           0        1.611906   -0.626567   -1.607872
     16         29           0       -0.136106    0.773944   -0.471120
     17          1           0       -4.555654   -1.396758   -0.047308
     18          1           0       -5.419098    0.883735    0.368263
     19          1           0       -4.391655    1.030320    1.789141
     20          6           0       -4.913430    0.323986    1.149258
     21          6           0       -3.968579   -0.717953    0.563020
     22          1           0       -2.698703   -0.911939    2.329755
     23          6           0       -3.280751   -1.533582    1.653562
     24          1           0       -2.621913   -2.294232    1.244502
     25          8           0       -2.805217   -2.045454   -1.683085
     26          6           0       -2.968260   -0.060383   -0.402810
     27          1           0       -5.668750   -0.165415    1.754869
     28          7           0       -2.044397    0.900979    0.222436
     29          6           0       -2.135587   -1.061700   -1.165992
     30          8           0       -0.935428   -0.935793   -1.311751
     31          1           0       -2.226438   -2.625089   -2.185885
     32          1           0       -4.028379   -2.037966    2.255920
     33         17           0        0.338764    2.998615   -0.239275
     34          1           0        4.115403   -0.434479   -1.506506
     35          1           0        3.083226    1.173380    0.111936
     36          8           0        2.813613   -0.489047    2.207563
     37          1           0        2.302598   -0.690249    2.995448
     38          1           0       -3.531826    0.467833   -1.167324
     39          1           0       -2.374689    1.845290    0.104013
     40          1           0       -1.986003    0.745447    1.218175
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5200026      0.1920056      0.1746134
 Leave Link  202 at Thu Aug  5 22:51:20 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.2776432600 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2758
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    370.831 Ang**2
 GePol: Cavity volume                                =    401.639 Ang**3
 Leave Link  301 at Thu Aug  5 22:51:20 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.83D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 22:51:21 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 22:51:21 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999941   -0.010850   -0.000980   -0.000219 Ang=  -1.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998635    0.051926    0.005401    0.001765 Ang=   5.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.92D-01
 Max alpha theta=  5.533 degrees.
 Max  beta theta=  5.573 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Thu Aug  5 22:51:24 2021, MaxMem=  4294967296 cpu:        46.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22819692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2738.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.98D-15 for   2339   1384.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.10D-15 for   2738.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.69D-12 for   2488   2459.
 E= -2905.10960761088    
 DIIS: error= 2.06D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10960761088     IErMin= 1 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 2.12D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   124.130 Goal=   None    Shift=    0.000
 Gap=   323.330 Goal=   None    Shift=    0.000
 RMSDP=6.68D-04 MaxDP=1.87D-01              OVMax= 2.11D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.96D-04    CP:  1.02D+00
 E= -2905.10967973848     Delta-E=       -0.000072127602 Rises=F Damp=F
 DIIS: error= 3.08D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10967973848     IErMin= 2 ErrMin= 3.08D-05
 ErrMax= 3.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-06 BMatP= 2.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-02 0.100D+01
 Coeff:     -0.280D-02 0.100D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.47D-05 MaxDP=8.17D-03 DE=-7.21D-05 OVMax= 4.06D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  1.02D+00  1.06D+00
 E= -2905.10967999468     Delta-E=       -0.000000256196 Rises=F Damp=F
 DIIS: error= 3.79D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10967999468     IErMin= 2 ErrMin= 3.08D-05
 ErrMax= 3.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-06 BMatP= 6.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-01 0.557D+00 0.471D+00
 Coeff:     -0.286D-01 0.557D+00 0.471D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.99D-06 MaxDP=1.70D-03 DE=-2.56D-07 OVMax= 2.59D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.52D-06    CP:  1.02D+00  1.06D+00  7.82D-01
 E= -2905.10968154563     Delta-E=       -0.000001550952 Rises=F Damp=F
 DIIS: error= 4.41D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10968154563     IErMin= 4 ErrMin= 4.41D-06
 ErrMax= 4.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 6.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-02 0.125D+00 0.151D+00 0.732D+00
 Coeff:     -0.893D-02 0.125D+00 0.151D+00 0.732D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=6.40D-04 DE=-1.55D-06 OVMax= 3.43D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  1.02D+00  1.06D+00  7.90D-01  1.13D+00
 E= -2905.10968156878     Delta-E=       -0.000000023148 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10968156878     IErMin= 5 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.780D-03-0.348D-01-0.933D-02 0.301D+00 0.742D+00
 Coeff:      0.780D-03-0.348D-01-0.933D-02 0.301D+00 0.742D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=3.14D-04 DE=-2.31D-08 OVMax= 1.57D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.67D-07    CP:  1.02D+00  1.06D+00  8.22D-01  1.15D+00  7.13D-01
 E= -2905.10968157475     Delta-E=       -0.000000005975 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10968157475     IErMin= 6 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 2.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.573D-03-0.164D-01-0.776D-02 0.754D-01 0.259D+00 0.689D+00
 Coeff:      0.573D-03-0.164D-01-0.776D-02 0.754D-01 0.259D+00 0.689D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.57D-05 DE=-5.98D-09 OVMax= 8.94D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.02D+00  1.06D+00  8.23D-01  1.15D+00  7.21D-01
                    CP:  1.10D+00
 E= -2905.10968157528     Delta-E=       -0.000000000524 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10968157528     IErMin= 7 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03-0.264D-02-0.264D-02-0.219D-01-0.416D-02 0.420D+00
 Coeff-Com:  0.611D+00
 Coeff:      0.195D-03-0.264D-02-0.264D-02-0.219D-01-0.416D-02 0.420D+00
 Coeff:      0.611D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.19D-08 MaxDP=2.21D-05 DE=-5.24D-10 OVMax= 8.98D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.88D-08    CP:  1.02D+00  1.06D+00  8.23D-01  1.15D+00  7.29D-01
                    CP:  1.18D+00  1.18D+00
 E= -2905.10968157559     Delta-E=       -0.000000000309 Rises=F Damp=F
 DIIS: error= 9.48D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10968157559     IErMin= 8 ErrMin= 9.48D-07
 ErrMax= 9.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 7.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.805D-04 0.352D-02 0.123D-02-0.289D-01-0.710D-01-0.158D-01
 Coeff-Com:  0.207D+00 0.904D+00
 Coeff:     -0.805D-04 0.352D-02 0.123D-02-0.289D-01-0.710D-01-0.158D-01
 Coeff:      0.207D+00 0.904D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=8.78D-06 DE=-3.09D-10 OVMax= 1.15D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.07D-08    CP:  1.02D+00  1.06D+00  8.24D-01  1.15D+00  7.27D-01
                    CP:  1.23D+00  1.31D+00  1.42D+00
 E= -2905.10968157588     Delta-E=       -0.000000000295 Rises=F Damp=F
 DIIS: error= 8.28D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10968157588     IErMin= 9 ErrMin= 8.28D-07
 ErrMax= 8.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 2.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-03 0.216D-02 0.187D-02 0.124D-01-0.211D-02-0.274D+00
 Coeff-Com: -0.389D+00 0.912D-01 0.156D+01
 Coeff:     -0.144D-03 0.216D-02 0.187D-02 0.124D-01-0.211D-02-0.274D+00
 Coeff:     -0.389D+00 0.912D-01 0.156D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.18D-08 MaxDP=1.24D-05 DE=-2.95D-10 OVMax= 2.14D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.05D-08    CP:  1.02D+00  1.06D+00  8.24D-01  1.15D+00  7.32D-01
                    CP:  1.24D+00  1.45D+00  2.39D+00  2.18D+00
 E= -2905.10968157642     Delta-E=       -0.000000000538 Rises=F Damp=F
 DIIS: error= 5.98D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10968157642     IErMin=10 ErrMin= 5.98D-07
 ErrMax= 5.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-11 BMatP= 1.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.274D-02-0.522D-03 0.378D-01 0.740D-01-0.147D+00
 Coeff-Com: -0.400D+00-0.103D+01 0.796D+00 0.167D+01
 Coeff:      0.108D-04-0.274D-02-0.522D-03 0.378D-01 0.740D-01-0.147D+00
 Coeff:     -0.400D+00-0.103D+01 0.796D+00 0.167D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.40D-05 DE=-5.38D-10 OVMax= 3.65D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.31D-08    CP:  1.02D+00  1.06D+00  8.24D-01  1.15D+00  7.41D-01
                    CP:  1.22D+00  1.72D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2905.10968157703     Delta-E=       -0.000000000608 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10968157703     IErMin=11 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 9.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.683D-04-0.248D-02-0.110D-02 0.166D-01 0.423D-01 0.357D-01
 Coeff-Com: -0.459D-01-0.568D+00-0.236D+00 0.909D+00 0.850D+00
 Coeff:      0.683D-04-0.248D-02-0.110D-02 0.166D-01 0.423D-01 0.357D-01
 Coeff:     -0.459D-01-0.568D+00-0.236D+00 0.909D+00 0.850D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.71D-08 MaxDP=7.28D-06 DE=-6.08D-10 OVMax= 1.53D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  1.02D+00  1.06D+00  8.24D-01  1.15D+00  7.44D-01
                    CP:  1.22D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00
 E= -2905.10968157691     Delta-E=        0.000000000118 Rises=F Damp=F
 DIIS: error= 5.70D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10968157703     IErMin=12 ErrMin= 5.70D-08
 ErrMax= 5.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 2.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-04-0.348D-03-0.329D-03-0.127D-02-0.325D-03 0.393D-01
 Coeff-Com:  0.482D-01 0.326D-02-0.262D+00 0.492D-01 0.284D+00 0.840D+00
 Coeff:      0.215D-04-0.348D-03-0.329D-03-0.127D-02-0.325D-03 0.393D-01
 Coeff:      0.482D-01 0.326D-02-0.262D+00 0.492D-01 0.284D+00 0.840D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=2.79D-06 DE= 1.18D-10 OVMax= 3.77D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.02D+00  1.06D+00  8.24D-01  1.15D+00  7.45D-01
                    CP:  1.22D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.23D+00
 E= -2905.10968157687     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 2.04D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10968157703     IErMin=13 ErrMin= 2.04D-08
 ErrMax= 2.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-13 BMatP= 3.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-05 0.304D-03 0.491D-04-0.356D-02-0.786D-02 0.122D-01
 Coeff-Com:  0.333D-01 0.109D+00-0.760D-01-0.147D+00-0.495D-01 0.379D+00
 Coeff-Com:  0.750D+00
 Coeff:     -0.271D-05 0.304D-03 0.491D-04-0.356D-02-0.786D-02 0.122D-01
 Coeff:      0.333D-01 0.109D+00-0.760D-01-0.147D+00-0.495D-01 0.379D+00
 Coeff:      0.750D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.82D-09 MaxDP=1.10D-06 DE= 3.55D-11 OVMax= 6.80D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.62D-09    CP:  1.02D+00  1.06D+00  8.24D-01  1.15D+00  7.45D-01
                    CP:  1.23D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.35D+00  1.20D+00
 E= -2905.10968157690     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2905.10968157703     IErMin=14 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 9.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-05 0.125D-03 0.535D-04-0.728D-03-0.188D-02-0.256D-02
 Coeff-Com:  0.419D-02 0.219D-01 0.183D-01-0.431D-01-0.511D-01-0.950D-02
 Coeff-Com:  0.200D+00 0.865D+00
 Coeff:     -0.360D-05 0.125D-03 0.535D-04-0.728D-03-0.188D-02-0.256D-02
 Coeff:      0.419D-02 0.219D-01 0.183D-01-0.431D-01-0.511D-01-0.950D-02
 Coeff:      0.200D+00 0.865D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.98D-09 MaxDP=3.43D-07 DE=-2.82D-11 OVMax= 2.50D-07

 Error on total polarization charges =  0.01687
 SCF Done:  E(UBHandHLYP) =  -2905.10968158     A.U. after   14 cycles
            NFock= 14  Conv=0.20D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719378126D+03 PE=-1.120286012908D+04 EE= 3.232753426121D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Aug  5 22:58:08 2021, MaxMem=  4294967296 cpu:      6422.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12899804D+03


 **** Warning!!: The largest beta MO coefficient is  0.13310799D+03

 Leave Link  801 at Thu Aug  5 22:58:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 22:58:11 2021, MaxMem=  4294967296 cpu:        48.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 22:58:11 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 23:12:46 2021, MaxMem=  4294967296 cpu:     13965.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.73D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.84D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 1.73D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.06D-03 7.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.30D-05 8.24D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.78D-07 6.43D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.94D-09 5.01D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.38D-11 4.55D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.14D-13 4.20D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D-14 5.39D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.18D-16 1.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 00:35:14 2021, MaxMem=  4294967296 cpu:     79136.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Fri Aug  6 00:35:34 2021, MaxMem=  4294967296 cpu:       302.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 00:35:34 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 00:45:34 2021, MaxMem=  4294967296 cpu:      9595.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.16319670D+00-3.08312702D+00-8.68550385D-01
 Polarizability= 2.39596259D+02 2.36732549D+00 2.12904678D+02
                -2.59170198D+00 3.45409371D+00 1.97161213D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000017674    0.000011757    0.000011956
      2        6           0.000022121   -0.000013671   -0.000014098
      3        6          -0.000011889    0.000003042   -0.000015716
      4        1          -0.000000880    0.000003076   -0.000010808
      5        1          -0.000001243    0.000006115   -0.000010492
      6        1           0.000002823   -0.000004950   -0.000009035
      7        6          -0.000029460    0.000003797    0.000011271
      8        1           0.000014630   -0.000019292   -0.000053929
      9        1           0.000004740   -0.000010378    0.000005315
     10        1           0.000000645   -0.000006076    0.000003994
     11        6           0.000002766   -0.000005759   -0.000047149
     12        8          -0.000065690    0.000133173    0.000052859
     13        7          -0.000021908   -0.000037324   -0.000080939
     14        1           0.000032832    0.000000480   -0.000090753
     15        1          -0.000014561    0.000066860    0.000072052
     16       29          -0.000014818   -0.000149857    0.000042409
     17        1          -0.000002529    0.000000571    0.000008503
     18        1           0.000019726   -0.000012969   -0.000023618
     19        1          -0.000088585    0.000035616    0.000027949
     20        6           0.000071660    0.000035245   -0.000007700
     21        6          -0.000104002   -0.000077970   -0.000030250
     22        1           0.000002179   -0.000024711    0.000041053
     23        6           0.000095365   -0.000140563   -0.000045464
     24        1           0.000016131    0.000041567    0.000052013
     25        8          -0.000040275    0.000073054    0.000017888
     26        6          -0.000011913   -0.000034362    0.000062973
     27        1          -0.000011694   -0.000005691    0.000003067
     28        7          -0.000163967    0.000101904    0.000369041
     29        6          -0.000165576    0.000009062   -0.000238897
     30        8           0.000287492   -0.000053940   -0.000173363
     31        1          -0.000029448   -0.000010841    0.000008006
     32        1           0.000018653   -0.000001802    0.000019516
     33       17           0.000004491    0.000039575   -0.000023920
     34        1          -0.000027554   -0.000000760    0.000038063
     35        1           0.000014866    0.000025512    0.000057714
     36        8          -0.000027995   -0.000006847    0.000005090
     37        1           0.000011301   -0.000018245   -0.000016866
     38        1           0.000083809   -0.000029831   -0.000029747
     39        1          -0.000041845   -0.000003725    0.000036907
     40        1           0.000151929    0.000079156   -0.000024896
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000369041 RMS     0.000070690
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 00:45:34 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000390234 RMS     0.000065363
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .65363D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00042   0.00128   0.00198   0.00207   0.00242
     Eigenvalues ---    0.00272   0.00303   0.00321   0.00383   0.00633
     Eigenvalues ---    0.00767   0.01052   0.01221   0.01922   0.01983
     Eigenvalues ---    0.02076   0.02232   0.02997   0.03328   0.03436
     Eigenvalues ---    0.03544   0.03795   0.03894   0.03971   0.04163
     Eigenvalues ---    0.04420   0.04522   0.04536   0.04584   0.04628
     Eigenvalues ---    0.04651   0.04677   0.04754   0.04774   0.04835
     Eigenvalues ---    0.04870   0.04906   0.04920   0.04997   0.05010
     Eigenvalues ---    0.05134   0.05277   0.05673   0.05896   0.05971
     Eigenvalues ---    0.06228   0.07306   0.08106   0.08573   0.09580
     Eigenvalues ---    0.10306   0.12625   0.12651   0.12844   0.12979
     Eigenvalues ---    0.13381   0.13603   0.13824   0.14288   0.14396
     Eigenvalues ---    0.15051   0.15276   0.15516   0.15623   0.16096
     Eigenvalues ---    0.16187   0.17169   0.17454   0.18890   0.19146
     Eigenvalues ---    0.19408   0.19940   0.20664   0.21386   0.24773
     Eigenvalues ---    0.25460   0.26091   0.27302   0.28291   0.30615
     Eigenvalues ---    0.30676   0.31264   0.31689   0.31879   0.34050
     Eigenvalues ---    0.34305   0.34813   0.34896   0.35017   0.35061
     Eigenvalues ---    0.35193   0.35222   0.35299   0.35373   0.35510
     Eigenvalues ---    0.35598   0.35759   0.35844   0.36122   0.36167
     Eigenvalues ---    0.36238   0.36341   0.38395   0.46867   0.47074
     Eigenvalues ---    0.47600   0.47822   0.48593   0.50175   0.55008
     Eigenvalues ---    0.55088   0.75331   0.81409   0.88916
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-4.89215442D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.5865038463D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.81425    0.18575
 Iteration  1 RMS(Cart)=  0.04378189 RMS(Int)=  0.00054993
 Iteration  2 RMS(Cart)=  0.00122492 RMS(Int)=  0.00005157
 Iteration  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.00005157
 ITry= 1 IFail=0 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 3.48D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91610   0.00005  -0.00002   0.00006   0.00004   2.91613
    R2        2.86265  -0.00005  -0.00008   0.00047   0.00039   2.86303
    R3        2.78568  -0.00002   0.00017  -0.00003   0.00015   2.78583
    R4        2.05337   0.00001   0.00001   0.00011   0.00012   2.05348
    R5        2.88128   0.00002   0.00002   0.00020   0.00021   2.88149
    R6        2.88302   0.00003  -0.00001   0.00014   0.00013   2.88315
    R7        2.05572   0.00005  -0.00006   0.00025   0.00020   2.05592
    R8        2.05253   0.00000   0.00000   0.00002   0.00003   2.05256
    R9        2.05112   0.00000   0.00000   0.00001   0.00001   2.05112
   R10        2.04689   0.00001  -0.00001  -0.00004  -0.00005   2.04685
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05264  -0.00001   0.00000  -0.00005  -0.00005   2.05259
   R13        2.04990   0.00001   0.00000   0.00003   0.00003   2.04993
   R14        2.28111  -0.00007  -0.00001  -0.00030  -0.00031   2.28081
   R15        2.47063   0.00003  -0.00002   0.00031   0.00029   2.47092
   R16        1.90543  -0.00007   0.00003  -0.00027  -0.00023   1.90520
   R17        1.90930  -0.00004   0.00002  -0.00022  -0.00020   1.90910
   R18        3.82435   0.00004   0.00003   0.00060   0.00064   3.82499
   R19        3.84444  -0.00004   0.00042   0.00086   0.00130   3.84573
   R20        3.90437  -0.00002  -0.00145  -0.00124  -0.00273   3.90164
   R21        4.32100   0.00004  -0.00055   0.00260   0.00205   4.32305
   R22        2.05097   0.00000  -0.00002   0.00016   0.00014   2.05111
   R23        2.05187  -0.00002  -0.00008  -0.00003  -0.00011   2.05176
   R24        2.05330   0.00006   0.00002   0.00009   0.00011   2.05341
   R25        2.87962   0.00004  -0.00010   0.00018   0.00008   2.87970
   R26        2.04997   0.00000   0.00000  -0.00006  -0.00006   2.04991
   R27        2.88308  -0.00004   0.00035  -0.00055  -0.00019   2.88289
   R28        2.90666   0.00007   0.00042   0.00120   0.00162   2.90828
   R29        2.05490  -0.00004   0.00008  -0.00027  -0.00019   2.05471
   R30        2.05276  -0.00002   0.00007  -0.00014  -0.00007   2.05269
   R31        2.04945   0.00000  -0.00004   0.00002  -0.00003   2.04942
   R32        2.45196  -0.00008   0.00011   0.00009   0.00020   2.45216
   R33        1.81627   0.00002  -0.00002  -0.00001  -0.00003   1.81625
   R34        2.78289   0.00008  -0.00008   0.00091   0.00087   2.78376
   R35        2.85244  -0.00014  -0.00016  -0.00108  -0.00124   2.85120
   R36        2.05372   0.00001  -0.00052  -0.00046  -0.00097   2.05275
   R37        1.90370  -0.00001  -0.00005   0.00018   0.00013   1.90383
   R38        1.90768   0.00002  -0.00022  -0.00006  -0.00028   1.90740
   R39        2.29699  -0.00022   0.00018  -0.00054  -0.00039   2.29661
   R40        1.81491   0.00002   0.00001   0.00001   0.00002   1.81493
    A1        2.02184   0.00006  -0.00020   0.00127   0.00107   2.02290
    A2        1.96103  -0.00014   0.00018  -0.00097  -0.00079   1.96025
    A3        1.89559   0.00003  -0.00005  -0.00033  -0.00038   1.89521
    A4        1.88023   0.00007  -0.00002   0.00111   0.00108   1.88131
    A5        1.82921  -0.00004   0.00010  -0.00080  -0.00070   1.82850
    A6        1.86556   0.00004   0.00000  -0.00040  -0.00040   1.86516
    A7        1.97245   0.00001   0.00000   0.00056   0.00056   1.97301
    A8        1.96872   0.00002   0.00001   0.00030   0.00031   1.96904
    A9        1.81262  -0.00001  -0.00001  -0.00018  -0.00019   1.81243
   A10        1.94904  -0.00003  -0.00006  -0.00052  -0.00057   1.94847
   A11        1.86617   0.00001  -0.00001  -0.00032  -0.00033   1.86584
   A12        1.88440  -0.00001   0.00007   0.00012   0.00020   1.88459
   A13        1.94082   0.00001   0.00005   0.00023   0.00028   1.94110
   A14        1.90816   0.00000  -0.00004  -0.00010  -0.00014   1.90802
   A15        1.95290  -0.00001   0.00001  -0.00012  -0.00011   1.95279
   A16        1.88222   0.00000   0.00003  -0.00008  -0.00005   1.88217
   A17        1.89127   0.00000  -0.00002   0.00005   0.00003   1.89130
   A18        1.88634   0.00000  -0.00003   0.00001  -0.00002   1.88632
   A19        1.96664   0.00003  -0.00001   0.00081   0.00080   1.96744
   A20        1.94311   0.00002   0.00003  -0.00030  -0.00027   1.94284
   A21        1.91564   0.00000  -0.00002   0.00001  -0.00001   1.91563
   A22        1.88717  -0.00004   0.00005  -0.00071  -0.00066   1.88651
   A23        1.86891  -0.00001  -0.00004  -0.00004  -0.00009   1.86882
   A24        1.87884   0.00000   0.00000   0.00021   0.00021   1.87905
   A25        2.14728  -0.00011  -0.00013   0.00035   0.00022   2.14750
   A26        1.99245   0.00004   0.00011  -0.00019  -0.00008   1.99237
   A27        2.14272   0.00006   0.00002  -0.00019  -0.00017   2.14256
   A28        1.90140  -0.00015  -0.00006  -0.00051  -0.00060   1.90080
   A29        1.92275  -0.00010  -0.00005   0.00023   0.00016   1.92291
   A30        1.98890   0.00039  -0.00043   0.00405   0.00361   1.99251
   A31        1.85522   0.00008  -0.00026  -0.00009  -0.00031   1.85491
   A32        1.92405  -0.00011   0.00101  -0.00537  -0.00435   1.91970
   A33        1.86676  -0.00012  -0.00021   0.00145   0.00125   1.86802
   A34        1.57982   0.00004   0.00128  -0.00116  -0.00005   1.57977
   A35        1.66160  -0.00009   0.00137  -0.00380  -0.00248   1.65912
   A36        1.39742  -0.00009   0.00056   0.00029   0.00100   1.39841
   A37        1.67045   0.00005   0.00039  -0.00700  -0.00640   1.66404
   A38        2.75637   0.00002  -0.00515   0.02544   0.02030   2.77667
   A39        1.88821   0.00001  -0.00009  -0.00060  -0.00068   1.88752
   A40        1.94393   0.00006  -0.00008   0.00011   0.00003   1.94396
   A41        1.88584  -0.00001   0.00011   0.00022   0.00034   1.88618
   A42        1.95336  -0.00010   0.00012   0.00075   0.00087   1.95423
   A43        1.87430   0.00005  -0.00001   0.00001   0.00000   1.87429
   A44        1.91561  -0.00001  -0.00005  -0.00051  -0.00056   1.91505
   A45        1.88451   0.00006   0.00021  -0.00061  -0.00041   1.88411
   A46        1.88753  -0.00009   0.00010  -0.00057  -0.00047   1.88707
   A47        1.84010  -0.00001   0.00023  -0.00181  -0.00158   1.83852
   A48        1.94991   0.00001   0.00064   0.00025   0.00089   1.95080
   A49        1.93104  -0.00006   0.00054  -0.00046   0.00008   1.93112
   A50        1.96512   0.00009  -0.00169   0.00293   0.00124   1.96636
   A51        1.96079   0.00003   0.00041   0.00004   0.00045   1.96124
   A52        1.95910  -0.00010  -0.00034  -0.00071  -0.00106   1.95804
   A53        1.91224  -0.00001   0.00020  -0.00045  -0.00025   1.91199
   A54        1.88581   0.00002  -0.00056  -0.00030  -0.00086   1.88495
   A55        1.86448   0.00002   0.00021   0.00160   0.00181   1.86630
   A56        1.87716   0.00004   0.00010  -0.00006   0.00003   1.87720
   A57        1.93365  -0.00003   0.00000   0.00025   0.00026   1.93391
   A58        2.00477   0.00023  -0.00189   0.00161  -0.00030   2.00447
   A59        1.97430  -0.00014  -0.00353  -0.00288  -0.00642   1.96787
   A60        1.88837  -0.00005   0.00116  -0.00337  -0.00221   1.88616
   A61        1.87722  -0.00008   0.00048   0.00081   0.00140   1.87862
   A62        1.88252  -0.00007   0.00189   0.00127   0.00314   1.88567
   A63        1.82638   0.00011   0.00249   0.00288   0.00532   1.83170
   A64        1.98554   0.00005   0.00151   0.00228   0.00384   1.98938
   A65        1.90287  -0.00002   0.00008  -0.00749  -0.00733   1.89554
   A66        1.84667   0.00003  -0.00167   0.00608   0.00445   1.85112
   A67        1.93514   0.00004   0.00068  -0.00180  -0.00128   1.93386
   A68        1.93317  -0.00008  -0.00014   0.00191   0.00156   1.93474
   A69        1.85390  -0.00003  -0.00073  -0.00096  -0.00148   1.85242
   A70        2.00397   0.00003  -0.00061  -0.00105  -0.00168   2.00229
   A71        2.14160  -0.00008   0.00001  -0.00009  -0.00010   2.14150
   A72        2.13718   0.00004   0.00065   0.00120   0.00189   2.13907
   A73        2.00304   0.00008   0.00063   0.00118   0.00181   2.00485
   A74        1.91951   0.00001   0.00008  -0.00027  -0.00018   1.91933
   A75        2.97723  -0.00005   0.00185  -0.00087   0.00095   2.97818
   A76        3.03876   0.00025  -0.00841   0.02924   0.02085   3.05961
    D1       -1.36054   0.00003   0.00061   0.00355   0.00416  -1.35639
    D2        0.87108   0.00002   0.00054   0.00358   0.00412   0.87520
    D3        2.90678   0.00001   0.00062   0.00377   0.00439   2.91118
    D4        2.75131   0.00001   0.00065   0.00180   0.00245   2.75376
    D5       -1.30025   0.00000   0.00058   0.00183   0.00241  -1.29784
    D6        0.73545   0.00000   0.00067   0.00202   0.00268   0.73814
    D7        0.69127   0.00003   0.00057   0.00309   0.00366   0.69493
    D8        2.92290   0.00002   0.00050   0.00312   0.00362   2.92652
    D9       -1.32458   0.00002   0.00059   0.00331   0.00389  -1.32069
   D10       -2.37437  -0.00002  -0.00011  -0.00771  -0.00782  -2.38219
   D11        0.80739   0.00000  -0.00014  -0.00703  -0.00717   0.80022
   D12       -0.16183  -0.00011  -0.00003  -0.00712  -0.00715  -0.16898
   D13        3.01993  -0.00010  -0.00007  -0.00643  -0.00650   3.01343
   D14        1.82045  -0.00006   0.00000  -0.00746  -0.00746   1.81299
   D15       -1.28097  -0.00004  -0.00004  -0.00678  -0.00682  -1.28779
   D16       -1.37278   0.00001   0.00234  -0.01496  -0.01263  -1.38541
   D17        0.65593  -0.00004   0.00197  -0.01524  -0.01327   0.64266
   D18        2.75398  -0.00001   0.00137  -0.01043  -0.00905   2.74493
   D19        2.66276  -0.00002   0.00248  -0.01677  -0.01430   2.64846
   D20       -1.59171  -0.00007   0.00211  -0.01705  -0.01493  -1.60665
   D21        0.50634  -0.00003   0.00152  -0.01225  -0.01072   0.49562
   D22        0.70493  -0.00001   0.00239  -0.01618  -0.01380   0.69113
   D23        2.73364  -0.00007   0.00201  -0.01645  -0.01444   2.71921
   D24       -1.45149  -0.00003   0.00142  -0.01165  -0.01022  -1.46171
   D25       -0.90595   0.00001   0.00027   0.00334   0.00362  -0.90233
   D26       -2.98237   0.00001   0.00023   0.00336   0.00359  -2.97878
   D27        1.21173   0.00001   0.00029   0.00349   0.00377   1.21550
   D28        3.13537   0.00000   0.00031   0.00289   0.00320   3.13857
   D29        1.05895  -0.00001   0.00027   0.00291   0.00318   1.06213
   D30       -1.03013   0.00000   0.00032   0.00304   0.00336  -1.02678
   D31        1.07767   0.00001   0.00026   0.00322   0.00348   1.08115
   D32       -0.99875   0.00000   0.00022   0.00324   0.00345  -0.99529
   D33       -3.08783   0.00001   0.00027   0.00337   0.00364  -3.08419
   D34        0.92472  -0.00002   0.00052  -0.00506  -0.00453   0.92019
   D35       -1.19902  -0.00001   0.00045  -0.00450  -0.00405  -1.20307
   D36        3.00572  -0.00002   0.00045  -0.00458  -0.00414   3.00159
   D37       -3.11462  -0.00001   0.00048  -0.00447  -0.00399  -3.11860
   D38        1.04483   0.00000   0.00041  -0.00391  -0.00350   1.04133
   D39       -1.03362  -0.00001   0.00041  -0.00399  -0.00359  -1.03721
   D40       -1.06788  -0.00002   0.00049  -0.00508  -0.00459  -1.07247
   D41        3.09156   0.00000   0.00041  -0.00452  -0.00410   3.08746
   D42        1.01312  -0.00001   0.00041  -0.00460  -0.00419   1.00893
   D43        3.09540   0.00002   0.00019   0.00030   0.00048   3.09589
   D44       -0.00614   0.00003   0.00015   0.00096   0.00112  -0.00502
   D45       -2.15331   0.00000  -0.00402   0.02654   0.02252  -2.13079
   D46        1.36081  -0.00002   0.00061   0.00147   0.00212   1.36294
   D47        1.98577   0.00000  -0.00440   0.02840   0.02404   2.00981
   D48       -0.78329  -0.00002   0.00022   0.00332   0.00364  -0.77965
   D49       -0.02410   0.00003  -0.00450   0.03044   0.02594   0.00184
   D50       -2.79316   0.00001   0.00013   0.00537   0.00554  -2.78762
   D51       -2.27850   0.00003   0.01724   0.04118   0.05839  -2.22012
   D52        1.81800   0.00004   0.01336   0.05890   0.07207   1.89006
   D53       -0.20397   0.00002   0.01562   0.05500   0.07082  -0.13315
   D54        1.79419  -0.00002   0.01716   0.04445   0.06152   1.85570
   D55       -0.39250  -0.00001   0.01328   0.06217   0.07520  -0.31730
   D56       -2.41446  -0.00004   0.01554   0.05826   0.07395  -2.34051
   D57       -0.20507   0.00006   0.01537   0.05029   0.06563  -0.13945
   D58       -2.39176   0.00007   0.01149   0.06801   0.07931  -2.31245
   D59        1.86946   0.00005   0.01374   0.06410   0.07806   1.94752
   D60       -0.18477   0.00003   0.02053   0.02033   0.04086  -0.14391
   D61       -2.35439  -0.00005   0.01847   0.02680   0.04542  -2.30897
   D62        1.94133  -0.00002   0.02010   0.02832   0.04830   1.98963
   D63        2.57504   0.00006   0.01507   0.04800   0.06311   2.63815
   D64        0.40541  -0.00002   0.01302   0.05448   0.06767   0.47308
   D65       -1.58205   0.00001   0.01465   0.05599   0.07055  -1.51150
   D66       -3.12755   0.00023  -0.01973   0.02139   0.00164  -3.12591
   D67        0.11687  -0.00002  -0.01131  -0.00786  -0.01921   0.09766
   D68       -1.29005   0.00009  -0.01644   0.02535   0.00901  -1.28104
   D69       -1.04250  -0.00001   0.00086   0.00278   0.00364  -1.03886
   D70       -3.11592   0.00006   0.00022   0.00372   0.00395  -3.11198
   D71        0.96295  -0.00002   0.00154   0.00003   0.00157   0.96452
   D72        3.12442   0.00000   0.00095   0.00295   0.00390   3.12832
   D73        1.05100   0.00007   0.00031   0.00389   0.00420   1.05520
   D74       -1.15331  -0.00001   0.00163   0.00019   0.00182  -1.15148
   D75        1.04518   0.00000   0.00092   0.00280   0.00372   1.04890
   D76       -1.02824   0.00007   0.00028   0.00374   0.00402  -1.02422
   D77        3.05063  -0.00001   0.00160   0.00004   0.00164   3.05228
   D78       -3.10625  -0.00003  -0.00147  -0.01062  -0.01209  -3.11834
   D79        1.04744  -0.00001  -0.00078  -0.00972  -0.01050   1.03693
   D80       -1.03681   0.00001  -0.00082  -0.00889  -0.00970  -1.04652
   D81       -1.03463  -0.00001  -0.00077  -0.01158  -0.01235  -1.04698
   D82        3.11906   0.00001  -0.00008  -0.01069  -0.01077   3.10829
   D83        1.03481   0.00003  -0.00012  -0.00985  -0.00997   1.02484
   D84        1.15092  -0.00001  -0.00086  -0.00971  -0.01057   1.14036
   D85       -0.97857   0.00001  -0.00017  -0.00882  -0.00898  -0.98755
   D86       -3.06282   0.00002  -0.00021  -0.00798  -0.00818  -3.07101
   D87       -3.12875  -0.00004  -0.00049  -0.01431  -0.01481   3.13962
   D88       -0.96434  -0.00007  -0.00426  -0.01430  -0.01854  -0.98289
   D89        1.05059  -0.00005  -0.00251  -0.01452  -0.01703   1.03356
   D90        1.12128  -0.00007  -0.00113  -0.01234  -0.01349   1.10779
   D91       -2.99750  -0.00011  -0.00490  -0.01234  -0.01722  -3.01472
   D92       -0.98256  -0.00009  -0.00315  -0.01256  -0.01571  -0.99827
   D93       -1.07451  -0.00011  -0.00112  -0.01456  -0.01569  -1.09021
   D94        1.08989  -0.00014  -0.00488  -0.01455  -0.01942   1.07047
   D95        3.10482  -0.00013  -0.00313  -0.01478  -0.01791   3.08691
   D96        3.09879  -0.00005   0.00284   0.00360   0.00644   3.10523
   D97       -0.01197   0.00003   0.00021   0.00181   0.00203  -0.00994
   D98        2.42836  -0.00010  -0.03067  -0.02931  -0.05999   2.36836
   D99       -1.70270  -0.00006  -0.02889  -0.03893  -0.06783  -1.77053
   D100       0.35095  -0.00012  -0.02945  -0.04004  -0.06949   0.28147
   D101       0.21340  -0.00002  -0.02503  -0.02734  -0.05238   0.16102
   D102       2.36553   0.00002  -0.02324  -0.03695  -0.06022   2.30531
   D103      -1.86400  -0.00004  -0.02381  -0.03807  -0.06188  -1.92588
   D104      -1.74777  -0.00007  -0.02905  -0.03165  -0.06072  -1.80849
   D105       0.40436  -0.00003  -0.02727  -0.04126  -0.06855   0.33581
   D106       2.45801  -0.00009  -0.02783  -0.04238  -0.07021   2.38780
   D107       0.81202  -0.00005   0.01920   0.02058   0.03979   0.85181
   D108      -2.36031  -0.00013   0.02181   0.02235   0.04415  -2.31616
   D109       3.04471   0.00009   0.01459   0.02122   0.03580   3.08051
   D110      -0.12762   0.00001   0.01720   0.02299   0.04016  -0.08746
   D111      -1.23956   0.00002   0.01813   0.02435   0.04250  -1.19707
   D112       1.87129  -0.00006   0.02074   0.02612   0.04686   1.91815
   D113       3.08547  -0.00007   0.00220  -0.00495  -0.00274   3.08274
   D114      -0.02296   0.00001  -0.00061  -0.00684  -0.00742  -0.03038
         Item               Value     Threshold  Converged?
 Maximum Force            0.000390     0.000450     YES
 RMS     Force            0.000065     0.000300     YES
 Maximum Displacement     0.238358     0.001800     NO 
 RMS     Displacement     0.043792     0.001200     NO 
 Predicted change in Energy=-3.048327D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 00:45:38 2021, MaxMem=  4294967296 cpu:        55.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.690352    0.215705    0.087424
      2          6           0       -3.889688   -0.701692    0.405685
      3          6           0       -5.131511   -0.366352   -0.413157
      4          1           0       -5.375545    0.689691   -0.342576
      5          1           0       -5.976896   -0.929307   -0.030385
      6          1           0       -5.005699   -0.618355   -1.459038
      7          6           0       -3.540538   -2.184235    0.316719
      8          1           0       -2.670657   -2.447212    0.912757
      9          1           0       -3.349242   -2.483935   -0.709625
     10          1           0       -4.370018   -2.778998    0.684091
     11          6           0       -1.940357   -0.095217   -1.191724
     12          8           0       -0.735547   -0.101271   -1.263320
     13          7           0       -1.708904    0.255502    1.186711
     14          1           0       -2.045917    0.879699    1.903123
     15          1           0       -1.631501   -0.654869    1.617805
     16         29           0        0.154467    0.800754    0.614417
     17          1           0        4.539058   -1.396919    0.095301
     18          1           0        5.454738    0.885562   -0.155105
     19          1           0        4.422380    1.165564   -1.551645
     20          6           0        4.930440    0.399482   -0.972224
     21          6           0        3.964584   -0.661778   -0.459356
     22          1           0        2.672396   -0.699080   -2.220339
     23          6           0        3.253359   -1.379404   -1.602378
     24          1           0        2.587747   -2.160131   -1.245540
     25          8           0        2.768449   -2.121078    1.695768
     26          6           0        2.984960   -0.056063    0.561403
     27          1           0        5.669274   -0.060240   -1.619908
     28          7           0        2.092481    0.983907    0.021054
     29          6           0        2.121554   -1.097048    1.230228
     30          8           0        0.918552   -0.971324    1.348392
     31          1           0        2.170576   -2.730887    2.136703
     32          1           0        3.987195   -1.846072   -2.250341
     33         17           0       -0.318233    3.035632    0.490913
     34          1           0       -4.123834   -0.473510    1.443342
     35          1           0       -3.056062    1.230292   -0.045593
     36          8           0       -2.711665   -0.309778   -2.225529
     37          1           0       -2.176314   -0.459853   -3.008652
     38          1           0        3.566588    0.384640    1.366058
     39          1           0        2.420234    1.902729    0.272696
     40          1           0        2.079332    0.957335   -0.987866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543150   0.000000
     3  C    2.559029   1.524821   0.000000
     4  H    2.760403   2.168781   1.086168   0.000000
     5  H    3.482284   2.144389   1.085407   1.755061   0.000000
     6  H    2.906550   2.174769   1.083144   1.759049   1.755267
     7  C    2.556385   1.525698   2.523611   3.472948   2.762457
     8  H    2.787954   2.188607   3.484800   4.328099   3.758294
     9  H    2.890930   2.170803   2.783618   3.783190   3.127747
    10  H    3.485045   2.150216   2.757659   3.754588   2.552233
    11  C    1.515053   2.592184   3.295929   3.624589   4.282297
    12  O    2.397133   3.618658   4.485258   4.796141   5.447707
    13  N    1.474197   2.506400   3.828906   3.996435   4.593567
    14  H    2.037878   2.853525   4.054465   4.020657   4.739573
    15  H    2.054539   2.563364   4.056861   4.434952   4.655568
    16  Cu   2.951779   4.319271   5.509955   5.613306   6.403319
    17  H    7.407091   8.463063   9.738609  10.141254  10.527097
    18  H    8.176186   9.494848  10.663139  10.833676  11.575472
    19  H    7.360689   8.741182   9.742677   9.883706  10.716700
    20  C    7.696304   8.994769  10.106528  10.329279  11.028269
    21  C    6.734769   7.901865   9.101008   9.438120   9.954326
    22  H    5.909456   7.068023   8.017330   8.379978   8.925198
    23  C    6.381810   7.450820   8.529159   8.962490   9.373972
    24  H    5.939673   6.841838   7.968528   8.505929   8.737542
    25  O    6.151897   6.928908   8.362775   8.853243   8.993386
    26  C    5.701551   6.906654   8.180657   8.442237   9.023727
    27  H    8.536655   9.792254  10.872300  11.143698  11.786227
    28  N    4.844588   6.227000   7.361916   7.482660   8.293244
    29  C    5.117007   6.080395   7.472722   7.865916   8.197693
    30  O    4.002907   4.907195   6.330269   6.725622   7.032069
    31  H    6.042398   6.621242   8.087848   8.648186   8.621094
    32  H    7.369241   8.391029   9.418897   9.885877  10.249477
    33  Cl   3.706986   5.170120   5.963094   5.636892   6.929139
    34  H    2.090072   1.087944   2.115061   2.471704   2.411112
    35  H    1.086657   2.152010   2.644214   2.400094   3.632544
    36  O    2.371990   2.909402   3.023830   3.411848   3.982990
    37  H    3.210343   3.827771   3.934276   4.320242   4.851277
    38  H    6.388485   7.595951   8.909911   9.109019   9.734198
    39  H    5.385022   6.827577   7.915047   7.913544   8.867022
    40  H    4.945316   6.350083   7.353822   7.487538   8.329406
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784240   0.000000
     8  H    3.797704   1.086790   0.000000
     9  H    2.604968   1.086184   1.758963   0.000000
    10  H    3.108934   1.084777   1.746482   1.752566   0.000000
    11  C    3.121130   3.033147   3.239453   2.814844   4.077330
    12  O    4.305796   3.834480   3.739438   3.579813   4.916503
    13  N    4.316535   3.172395   2.881784   3.713666   4.067228
    14  H    4.723198   3.760088   3.526962   4.454114   4.502616
    15  H    4.566564   2.770597   2.188477   3.422433   3.589321
    16  Cu   5.739373   4.759395   4.315045   4.981791   5.769787
    17  H    9.701780   8.120885   7.331530   8.003424   9.034847
    18  H   10.648134   9.516368   8.847019   9.443043  10.519461
    19  H    9.595813   8.838552   8.332862   8.627047   9.892641
    20  C    9.999992   8.949550   8.332676   8.771327   9.967177
    21  C    9.025920   7.697209   7.006917   7.541547   8.675003
    22  H    7.716168   6.873347   6.435874   6.459728   7.896668
    23  C    8.295287   7.105471   6.523808   6.753616   8.081007
    24  H    7.751327   6.324327   5.691350   5.969915   7.246858
    25  O    8.523401   6.458258   5.504847   6.583596   7.239756
    26  C    8.261295   6.868123   6.150369   6.901608   7.843796
    27  H   10.690764   9.647929   9.036951   9.382779  10.653048
    28  N    7.425772   6.469579   5.937608   6.494010   7.507527
    29  C    7.632761   5.837444   4.988888   5.967921   6.728129
    30  O    6.565288   4.734869   3.905181   4.973679   5.628317
    31  H    8.300065   6.018969   5.001604   6.215381   6.700131
    32  H    9.110741   7.960586   7.395509   7.523562   8.906416
    33  Cl   6.255100   6.136824   5.981089   6.410454   7.089726
    34  H    3.036853   2.129810   2.507736   3.045827   2.439743
    35  H    3.035854   3.467706   3.819818   3.784491   4.281744
    36  O    2.438303   3.265524   3.797255   2.726065   4.160898
    37  H    3.229837   3.986564   4.423960   3.279968   4.881303
    38  H    9.081370   7.629644   6.864990   7.769548   8.571079
    39  H    8.031142   7.227449   6.726725   7.314002   8.258046
    40  H    7.273409   6.569197   6.145381   6.433442   7.638700
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206950   0.000000
    13  N    2.415270   2.660332   0.000000
    14  H    3.246487   3.564510   1.008189   0.000000
    15  H    2.881328   3.067585   1.010251   1.614944   0.000000
    16  Cu   2.907438   2.265319   2.024098   2.551213   2.513027
    17  H    6.733029   5.598751   6.554289   7.198133   6.398785
    18  H    7.531529   6.365658   7.315409   7.777928   7.465314
    19  H    6.496425   5.319043   6.776390   7.338666   7.071694
    20  C    6.892079   5.695516   6.983024   7.560938   7.132949
    21  C    5.977096   4.801225   5.978245   6.639547   5.969155
    22  H    4.764471   3.589894   5.631608   6.462040   5.766873
    23  C    5.365860   4.202375   5.922499   6.743472   5.895454
    24  H    4.976996   3.909412   5.496575   6.373812   5.316635
    25  O    5.883416   5.011368   5.094504   5.676776   4.638471
    26  C    5.228167   4.144132   4.745571   5.290141   4.773496
    27  H    7.621749   6.414872   7.900274   8.533429   8.008601
    28  N    4.347312   3.290133   4.042260   4.547459   4.370725
    29  C    4.834111   3.920762   4.062474   4.661345   3.798836
    30  O    3.923406   3.211553   2.904268   3.538657   2.583698
    31  H    5.909734   5.188505   4.987120   5.556051   4.362900
    32  H    6.270729   5.130579   6.976783   7.815340   6.924685
    33  Cl   3.907015   3.618238   3.185471   3.102786   4.076071
    34  H    3.443000   4.352593   2.535587   2.521966   2.505006
    35  H    2.077351   2.939508   2.069691   2.222791   2.889653
    36  O    1.307557   2.207796   3.601174   4.347855   4.007126
    37  H    1.868118   2.291414   4.281505   5.092832   4.662506
    38  H    6.090891   5.065383   5.280119   5.659836   5.306984
    39  H    5.015083   4.041573   4.538564   4.863269   4.976663
    40  H    4.160207   3.019945   4.424036   5.038008   4.812380
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.931925   0.000000
    18  H    5.356512   2.472022   0.000000
    19  H    4.799999   3.048338   1.759115   0.000000
    20  C    5.048600   2.125993   1.085746   1.086616   0.000000
    21  C    4.220068   1.085402   2.169652   2.177579   1.523871
    22  H    4.077414   3.055094   3.810211   2.643197   2.804174
    23  C    4.389806   2.129659   3.474297   2.801080   2.524705
    24  H    4.259944   2.487562   4.322607   3.810489   3.480594
    25  O    4.066857   2.494185   4.436413   4.907463   4.259766
    26  C    2.957809   2.104843   2.738584   2.832582   2.518814
    27  H    6.012206   2.450723   1.756763   1.749857   1.084766
    28  N    2.035073   3.414613   3.368304   2.816880   3.063032
    29  C    2.801840   2.687435   4.118253   4.260520   3.870431
    30  O    2.064656   3.854794   5.126940   5.025268   4.833178
    31  H    4.342181   3.399486   5.395999   5.818665   5.203987
    32  H    5.468302   2.451190   3.742395   3.122101   2.750602
    33  Cl   2.287659   6.587662   6.194137   5.490229   6.052985
    34  H    4.540344   8.815645   9.805669   9.202950   9.411533
    35  H    3.305694   8.037906   8.518482   7.628858   8.082889
    36  O    4.184887   7.690326   8.509149   7.316102   7.776605
    37  H    4.488686   7.457134   8.257471   6.950368   7.442544
    38  H    3.518620   2.394675   2.475877   3.139301   2.707004
    39  H    2.542601   3.925374   3.228909   2.807174   3.179734
    40  H    2.509369   3.572956   3.477356   2.418901   2.905212
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184537   0.000000
    23  C    1.525559   1.087306   0.000000
    24  H    2.181474   1.758429   1.086236   0.000000
    25  O    2.864412   4.167398   3.415112   2.947112   0.000000
    26  C    1.538993   2.872152   2.550533   2.801771   2.365998
    27  H    2.148185   3.122485   2.752662   3.747734   4.863697
    28  N    2.538472   2.862270   3.093284   3.425569   3.592009
    29  C    2.537895   3.516848   3.063391   2.734393   1.297628
    30  O    3.555571   3.985716   3.784825   3.305746   2.205612
    31  H    3.773487   4.833620   4.120638   3.455338   0.961116
    32  H    2.147253   1.745047   1.084505   1.751204   4.139173
    33  Cl   5.737279   5.499348   6.052329   6.201286   6.129514
    34  H    8.311330   7.724130   8.032436   7.424290   7.090964
    35  H    7.282897   6.423957   7.003062   6.692340   6.941826
    36  O    6.914880   5.398119   6.092120   5.698065   6.977753
    37  H    6.652091   4.918197   5.683707   5.356845   7.024381
    38  H    2.141384   3.851788   3.467214   3.775504   2.650350
    39  H    3.081820   3.612232   3.870710   4.340499   4.282220
    40  H    2.540674   2.148121   2.686320   3.169145   4.141666
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458855   0.000000
    28  N    1.473103   4.071419   0.000000
    29  C    1.508790   4.667394   2.406932   0.000000
    30  O    2.393136   5.675407   2.638725   1.215312   0.000000
    31  H    3.209280   5.786655   4.275718   1.869099   2.298926
    32  H    3.480591   2.532989   4.093649   4.019455   4.809640
    33  Cl   4.524891   7.063302   3.200295   4.855738   4.280258
    34  H    7.175447  10.269336   6.541372   6.280054   5.067789
    35  H    6.206215   8.959656   5.154866   5.818241   4.752669
    36  O    6.346881   8.406497   5.458990   5.993501   5.137025
    37  H    6.288648   7.977566   5.430118   6.070073   5.368765
    38  H    1.086269   3.679022   2.083542   2.074120   2.975071
    39  H    2.058916   4.241635   1.007462   3.163027   3.416483
    40  H    2.060915   3.784524   1.009355   3.023609   3.244263
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.830027   0.000000
    33  Cl   6.492730   7.062735   0.000000
    34  H    6.722804   9.017539   5.263440   0.000000
    35  H    6.911664   7.995774   3.323070   2.502001   0.000000
    36  O    6.980481   6.872812   4.929436   3.934672   2.691198
    37  H    7.108286   6.362821   5.283734   4.859349   3.522821
    38  H    3.499893   4.269816   4.783877   7.738539   6.824029
    39  H    5.000725   4.782740   2.971580   7.059869   5.526598
    40  H    4.834691   3.618409   3.500632   6.814496   5.228255
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960419   0.000000
    38  H    7.266235   7.268575   0.000000
    39  H    6.121494   6.121870   2.194120   0.000000
    40  H    5.107939   4.919607   2.842686   1.612141   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.41D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.711587    0.169044   -0.064537
      2          6           0        3.901263   -0.723230   -0.476645
      3          6           0        5.163533   -0.446389    0.332747
      4          1           0        5.407340    0.612061    0.331033
      5          1           0        5.998304   -0.980630   -0.109806
      6          1           0        5.063335   -0.771823    1.360975
      7          6           0        3.552183   -2.208437   -0.484167
      8          1           0        2.667379   -2.428776   -1.075509
      9          1           0        3.385963   -2.580081    0.522832
     10          1           0        4.371387   -2.775501   -0.913218
     11          6           0        1.993099   -0.231826    1.207650
     12          8           0        0.790429   -0.243229    1.308571
     13          7           0        1.703221    0.286314   -1.133510
     14          1           0        2.023296    0.959739   -1.812108
     15          1           0        1.613763   -0.591277   -1.625890
     16         29           0       -0.144545    0.789231   -0.477911
     17          1           0       -4.518228   -1.440748   -0.006771
     18          1           0       -5.423950    0.818058    0.427226
     19          1           0       -4.356828    0.998756    1.813980
     20          6           0       -4.880272    0.275486    1.194607
     21          6           0       -3.929051   -0.746572    0.584066
     22          1           0       -2.593615   -0.908115    2.305320
     23          6           0       -3.190766   -1.543133    1.655399
     24          1           0       -2.535399   -2.296480    1.227765
     25          8           0       -2.788984   -2.049367   -1.698000
     26          6           0       -2.974146   -0.069882   -0.415308
     27          1           0       -5.603500   -0.229111    1.826303
     28          7           0       -2.066956    0.929449    0.174927
     29          6           0       -2.129183   -1.060702   -1.177385
     30          8           0       -0.929295   -0.926634   -1.316230
     31          1           0       -2.203163   -2.626289   -2.195714
     32          1           0       -3.909002   -2.054677    2.286756
     33         17           0        0.334462    3.009878   -0.208347
     34          1           0        4.109930   -0.422112   -1.501051
     35          1           0        3.082023    1.171761    0.130814
     36          8           0        2.789500   -0.518838    2.204181
     37          1           0        2.273523   -0.724102    2.987788
     38          1           0       -3.574896    0.426530   -1.172046
     39          1           0       -2.399460    1.863699   -0.002833
     40          1           0       -2.028812    0.831531    1.178797
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5151670      0.1939166      0.1759946
 Leave Link  202 at Fri Aug  6 00:45:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.4290222726 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2767
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       6.79%
 GePol: Cavity surface area                          =    370.854 Ang**2
 GePol: Cavity volume                                =    401.507 Ang**3
 Leave Link  301 at Fri Aug  6 00:45:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.83D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 00:45:40 2021, MaxMem=  4294967296 cpu:        34.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 00:45:40 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003503   -0.000724   -0.001035 Ang=  -0.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76166465003    
 Leave Link  401 at Fri Aug  6 00:45:46 2021, MaxMem=  4294967296 cpu:        85.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22968867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2758.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.17D-15 for   2546    472.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for    489.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.83D-10 for   2747   2337.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.13D-14 for    489.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.42D-15 for   2304   1336.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    346.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.50D-16 for   2408    996.
 E= -2905.10479515420    
 DIIS: error= 1.26D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10479515420     IErMin= 1 ErrMin= 1.26D-03
 ErrMax= 1.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 1.39D-02
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.92D-03 MaxDP=4.09D-01              OVMax= 1.12D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.78D-03    CP:  1.02D+00
 E= -2905.10949329074     Delta-E=       -0.004698136548 Rises=F Damp=F
 DIIS: error= 4.01D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10949329074     IErMin= 2 ErrMin= 4.01D-04
 ErrMax= 4.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 1.39D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
 Coeff-Com: -0.851D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.848D-01 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.43D-04 MaxDP=5.48D-02 DE=-4.70D-03 OVMax= 3.07D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.03D+00  1.11D+00
 E= -2905.10962307009     Delta-E=       -0.000129779345 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10962307009     IErMin= 3 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 4.32D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com: -0.628D-01 0.533D+00 0.530D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.626D-01 0.532D+00 0.531D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.94D-05 MaxDP=1.73D-02 DE=-1.30D-04 OVMax= 1.55D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.61D-05    CP:  1.02D+00  1.11D+00  7.68D-01
 E= -2905.10967840986     Delta-E=       -0.000055339770 Rises=F Damp=F
 DIIS: error= 9.02D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10967840986     IErMin= 4 ErrMin= 9.02D-05
 ErrMax= 9.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 3.06D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-02 0.206D-01 0.154D+00 0.834D+00
 Coeff:     -0.807D-02 0.206D-01 0.154D+00 0.834D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=1.92D-03 DE=-5.53D-05 OVMax= 9.25D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.34D-06    CP:  1.02D+00  1.11D+00  8.21D-01  1.11D+00
 E= -2905.10968222001     Delta-E=       -0.000003810150 Rises=F Damp=F
 DIIS: error= 7.94D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10968222001     IErMin= 5 ErrMin= 7.94D-05
 ErrMax= 7.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-06 BMatP= 1.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-02-0.542D-01 0.294D-01 0.510D+00 0.512D+00
 Coeff:      0.282D-02-0.542D-01 0.294D-01 0.510D+00 0.512D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.63D-06 MaxDP=9.15D-04 DE=-3.81D-06 OVMax= 5.62D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  1.02D+00  1.11D+00  8.31D-01  1.14D+00  8.98D-01
 E= -2905.10968410747     Delta-E=       -0.000001887457 Rises=F Damp=F
 DIIS: error= 7.60D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10968410747     IErMin= 6 ErrMin= 7.60D-05
 ErrMax= 7.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 8.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-02-0.161D-01-0.902D-02 0.414D-01 0.133D+00 0.849D+00
 Coeff:      0.153D-02-0.161D-01-0.902D-02 0.414D-01 0.133D+00 0.849D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.01D-06 MaxDP=1.09D-03 DE=-1.89D-06 OVMax= 7.61D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  1.02D+00  1.11D+00  8.32D-01  1.18D+00  1.05D+00
                    CP:  1.24D+00
 E= -2905.10968550187     Delta-E=       -0.000001394407 Rises=F Damp=F
 DIIS: error= 6.80D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10968550187     IErMin= 7 ErrMin= 6.80D-05
 ErrMax= 6.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02 0.298D-01-0.272D-01-0.350D+00-0.303D+00 0.518D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.109D-02 0.298D-01-0.272D-01-0.350D+00-0.303D+00 0.518D+00
 Coeff:      0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.71D-06 MaxDP=9.69D-04 DE=-1.39D-06 OVMax= 1.39D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.58D-06    CP:  1.02D+00  1.11D+00  8.31D-01  1.21D+00  1.26D+00
                    CP:  1.92D+00  2.15D+00
 E= -2905.10968766366     Delta-E=       -0.000002161783 Rises=F Damp=F
 DIIS: error= 5.36D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10968766366     IErMin= 8 ErrMin= 5.36D-05
 ErrMax= 5.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 9.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-02 0.315D-01 0.254D-02-0.166D+00-0.268D+00-0.857D+00
 Coeff-Com:  0.326D+00 0.193D+01
 Coeff:     -0.231D-02 0.315D-01 0.254D-02-0.166D+00-0.268D+00-0.857D+00
 Coeff:      0.326D+00 0.193D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.58D-03 DE=-2.16D-06 OVMax= 2.81D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.89D-06    CP:  1.02D+00  1.11D+00  8.27D-01  1.26D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00
 E= -2905.10969047417     Delta-E=       -0.000002810510 Rises=F Damp=F
 DIIS: error= 2.41D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10969047417     IErMin= 9 ErrMin= 2.41D-05
 ErrMax= 2.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 5.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-03-0.498D-02 0.142D-01 0.119D+00 0.726D-01-0.554D+00
 Coeff-Com: -0.455D+00 0.601D+00 0.121D+01
 Coeff:     -0.179D-03-0.498D-02 0.142D-01 0.119D+00 0.726D-01-0.554D+00
 Coeff:     -0.455D+00 0.601D+00 0.121D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.51D-06 MaxDP=8.32D-04 DE=-2.81D-06 OVMax= 1.79D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.83D-06    CP:  1.02D+00  1.11D+00  8.25D-01  1.28D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00
 E= -2905.10969118995     Delta-E=       -0.000000715783 Rises=F Damp=F
 DIIS: error= 5.47D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10969118995     IErMin=10 ErrMin= 5.47D-06
 ErrMax= 5.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-03-0.927D-02 0.548D-02 0.863D-01 0.920D-01-0.491D-01
 Coeff-Com: -0.261D+00-0.181D+00 0.525D+00 0.791D+00
 Coeff:      0.434D-03-0.927D-02 0.548D-02 0.863D-01 0.920D-01-0.491D-01
 Coeff:     -0.261D+00-0.181D+00 0.525D+00 0.791D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.68D-04 DE=-7.16D-07 OVMax= 4.55D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.65D-07    CP:  1.02D+00  1.11D+00  8.23D-01  1.28D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  1.21D+00
 E= -2905.10969124147     Delta-E=       -0.000000051518 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10969124147     IErMin=11 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 3.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.121D-02-0.608D-03 0.844D-03 0.975D-02 0.562D-01
 Coeff-Com:  0.146D-01-0.111D+00-0.615D-01 0.141D+00 0.951D+00
 Coeff:      0.112D-03-0.121D-02-0.608D-03 0.844D-03 0.975D-02 0.562D-01
 Coeff:      0.146D-01-0.111D+00-0.615D-01 0.141D+00 0.951D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.31D-07 MaxDP=8.58D-05 DE=-5.15D-08 OVMax= 7.45D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  1.02D+00  1.11D+00  8.23D-01  1.29D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.23D+00
                    CP:  1.20D+00
 E= -2905.10969124733     Delta-E=       -0.000000005859 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10969124733     IErMin=12 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 4.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-04 0.128D-02-0.107D-02-0.147D-01-0.123D-01 0.211D-01
 Coeff-Com:  0.510D-01 0.336D-03-0.108D+00-0.934D-01 0.283D+00 0.873D+00
 Coeff:     -0.456D-04 0.128D-02-0.107D-02-0.147D-01-0.123D-01 0.211D-01
 Coeff:      0.510D-01 0.336D-03-0.108D+00-0.934D-01 0.283D+00 0.873D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=2.86D-05 DE=-5.86D-09 OVMax= 2.68D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.02D+00  1.11D+00  8.23D-01  1.29D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.22D+00
                    CP:  1.22D+00  1.44D+00
 E= -2905.10969125037     Delta-E=       -0.000000003046 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10969125037     IErMin=13 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-04 0.544D-03 0.217D-03-0.647D-03-0.398D-02-0.241D-01
 Coeff-Com: -0.535D-02 0.481D-01 0.223D-01-0.624D-01-0.392D+00 0.519D-01
 Coeff-Com:  0.137D+01
 Coeff:     -0.481D-04 0.544D-03 0.217D-03-0.647D-03-0.398D-02-0.241D-01
 Coeff:     -0.535D-02 0.481D-01 0.223D-01-0.624D-01-0.392D+00 0.519D-01
 Coeff:      0.137D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.96D-07 MaxDP=5.96D-05 DE=-3.05D-09 OVMax= 3.43D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.02D+00  1.11D+00  8.22D-01  1.29D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.21D+00
                    CP:  1.27D+00  1.95D+00  1.76D+00
 E= -2905.10969125418     Delta-E=       -0.000000003804 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10969125418     IErMin=14 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-04-0.114D-02 0.122D-02 0.156D-01 0.115D-01-0.316D-01
 Coeff-Com: -0.607D-01 0.213D-01 0.128D+00 0.745D-01-0.493D+00-0.912D+00
 Coeff-Com:  0.663D+00 0.158D+01
 Coeff:      0.276D-04-0.114D-02 0.122D-02 0.156D-01 0.115D-01-0.316D-01
 Coeff:     -0.607D-01 0.213D-01 0.128D+00 0.745D-01-0.493D+00-0.912D+00
 Coeff:      0.663D+00 0.158D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.10D-07 MaxDP=5.69D-05 DE=-3.80D-09 OVMax= 6.05D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.93D-08    CP:  1.02D+00  1.11D+00  8.21D-01  1.29D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.19D+00
                    CP:  1.32D+00  2.68D+00  3.00D+00  2.50D+00
 E= -2905.10969125910     Delta-E=       -0.000000004925 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10969125910     IErMin=15 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-04-0.122D-02 0.595D-03 0.108D-01 0.111D-01 0.212D-02
 Coeff-Com: -0.379D-01-0.286D-01 0.675D-01 0.107D+00 0.138D-01-0.669D+00
 Coeff-Com: -0.740D+00 0.106D+01 0.120D+01
 Coeff:      0.590D-04-0.122D-02 0.595D-03 0.108D-01 0.111D-01 0.212D-02
 Coeff:     -0.379D-01-0.286D-01 0.675D-01 0.107D+00 0.138D-01-0.669D+00
 Coeff:     -0.740D+00 0.106D+01 0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=3.94D-05 DE=-4.92D-09 OVMax= 6.39D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  1.02D+00  1.11D+00  8.21D-01  1.29D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.18D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2905.10969126153     Delta-E=       -0.000000002430 Rises=F Damp=F
 DIIS: error= 3.53D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10969126153     IErMin=16 ErrMin= 3.53D-07
 ErrMax= 3.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 4.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-06 0.175D-03-0.302D-03-0.308D-02-0.196D-02 0.112D-01
 Coeff-Com:  0.114D-01-0.110D-01-0.277D-01-0.753D-02 0.143D+00 0.161D+00
 Coeff-Com: -0.293D+00-0.310D+00 0.181D+00 0.115D+01
 Coeff:     -0.407D-06 0.175D-03-0.302D-03-0.308D-02-0.196D-02 0.112D-01
 Coeff:      0.114D-01-0.110D-01-0.277D-01-0.753D-02 0.143D+00 0.161D+00
 Coeff:     -0.293D+00-0.310D+00 0.181D+00 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.60D-05 DE=-2.43D-09 OVMax= 2.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.97D-08    CP:  1.02D+00  1.11D+00  8.20D-01  1.29D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.18D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00
 E= -2905.10969126181     Delta-E=       -0.000000000279 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10969126181     IErMin=17 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 6.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.840D-05 0.235D-03-0.209D-03-0.259D-02-0.249D-02 0.466D-02
 Coeff-Com:  0.837D-02 0.283D-03-0.194D-01-0.171D-01 0.522D-01 0.152D+00
 Coeff-Com: -0.417D-02-0.259D+00-0.104D+00 0.398D+00 0.793D+00
 Coeff:     -0.840D-05 0.235D-03-0.209D-03-0.259D-02-0.249D-02 0.466D-02
 Coeff:      0.837D-02 0.283D-03-0.194D-01-0.171D-01 0.522D-01 0.152D+00
 Coeff:     -0.417D-02-0.259D+00-0.104D+00 0.398D+00 0.793D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.68D-08 MaxDP=7.94D-06 DE=-2.79D-10 OVMax= 3.46D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.68D-08    CP:  1.02D+00  1.11D+00  8.20D-01  1.29D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.18D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00  1.12D+00
 E= -2905.10969126182     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 5.83D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10969126182     IErMin=18 ErrMin= 5.83D-08
 ErrMax= 5.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-06-0.108D-04 0.210D-04 0.327D-03-0.248D-04-0.903D-03
 Coeff-Com: -0.193D-02 0.219D-02 0.283D-02 0.279D-03-0.192D-01-0.143D-01
 Coeff-Com:  0.466D-01 0.360D-01-0.354D-01-0.188D+00 0.280D-01 0.114D+01
 Coeff:     -0.481D-06-0.108D-04 0.210D-04 0.327D-03-0.248D-04-0.903D-03
 Coeff:     -0.193D-02 0.219D-02 0.283D-02 0.279D-03-0.192D-01-0.143D-01
 Coeff:      0.466D-01 0.360D-01-0.354D-01-0.188D+00 0.280D-01 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.30D-08 MaxDP=6.86D-06 DE=-9.09D-12 OVMax= 1.10D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.70D-09    CP:  1.02D+00  1.11D+00  8.20D-01  1.29D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.19D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00  1.22D+00  1.34D+00
 E= -2905.10969126176     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 5.08D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10969126182     IErMin=19 ErrMin= 5.08D-08
 ErrMax= 5.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-13 BMatP= 2.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D-06-0.339D-04 0.332D-04 0.422D-03 0.352D-03-0.892D-03
 Coeff-Com: -0.151D-02 0.432D-03 0.332D-02 0.225D-02-0.117D-01-0.252D-01
 Coeff-Com:  0.108D-01 0.447D-01 0.877D-02-0.944D-01-0.115D+00 0.243D+00
 Coeff-Com:  0.934D+00
 Coeff:      0.974D-06-0.339D-04 0.332D-04 0.422D-03 0.352D-03-0.892D-03
 Coeff:     -0.151D-02 0.432D-03 0.332D-02 0.225D-02-0.117D-01-0.252D-01
 Coeff:      0.108D-01 0.447D-01 0.877D-02-0.944D-01-0.115D+00 0.243D+00
 Coeff:      0.934D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.08D-09 MaxDP=1.47D-06 DE= 6.28D-11 OVMax= 8.28D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.34D-09    CP:  1.02D+00  1.11D+00  8.20D-01  1.29D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.19D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00  1.24D+00  1.40D+00  1.25D+00
 E= -2905.10969126178     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 4.54D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10969126182     IErMin=20 ErrMin= 4.54D-08
 ErrMax= 4.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-13 BMatP= 8.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-06 0.253D-05-0.471D-05-0.844D-04 0.260D-04 0.211D-03
 Coeff-Com:  0.540D-03-0.617D-03-0.717D-03-0.119D-03 0.508D-02 0.275D-02
 Coeff-Com: -0.133D-01-0.873D-02 0.117D-01 0.534D-01-0.216D-01-0.345D+00
 Coeff-Com:  0.122D+00 0.119D+01
 Coeff:      0.138D-06 0.253D-05-0.471D-05-0.844D-04 0.260D-04 0.211D-03
 Coeff:      0.540D-03-0.617D-03-0.717D-03-0.119D-03 0.508D-02 0.275D-02
 Coeff:     -0.133D-01-0.873D-02 0.117D-01 0.534D-01-0.216D-01-0.345D+00
 Coeff:      0.122D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.46D-09 MaxDP=8.92D-07 DE=-2.82D-11 OVMax= 1.00D-06

 Error on total polarization charges =  0.01682
 SCF Done:  E(UBHandHLYP) =  -2905.10969126     A.U. after   20 cycles
            NFock= 20  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718971645D+03 PE=-1.120717756410D+04 EE= 3.234919878921D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 00:55:30 2021, MaxMem=  4294967296 cpu:      9307.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12898789D+03


 **** Warning!!: The largest beta MO coefficient is  0.12930132D+03

 Leave Link  801 at Fri Aug  6 00:55:30 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 00:55:31 2021, MaxMem=  4294967296 cpu:        21.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 00:55:31 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 01:10:09 2021, MaxMem=  4294967296 cpu:     14014.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.73D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.75D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-01 1.71D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.98D-03 7.18D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.12D-05 7.83D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.62D-07 4.73D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.90D-09 4.90D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.38D-11 4.52D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.96D-13 4.07D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.12D-14 4.80D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.02D-15 1.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 02:34:34 2021, MaxMem=  4294967296 cpu:     80918.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Fri Aug  6 02:34:53 2021, MaxMem=  4294967296 cpu:       305.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 02:34:54 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 02:44:55 2021, MaxMem=  4294967296 cpu:      9555.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.18709801D+00-3.06249553D+00-9.49636437D-01
 Polarizability= 2.39215360D+02 2.19720147D+00 2.13051975D+02
                -2.53079333D+00 3.59756468D+00 1.97241286D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001595    0.000005883    0.000001298
      2        6          -0.000007880    0.000008083   -0.000002729
      3        6           0.000005628    0.000008806    0.000000792
      4        1           0.000002682    0.000001996    0.000003151
      5        1          -0.000001341    0.000003989   -0.000009477
      6        1           0.000000488    0.000014308   -0.000006299
      7        6          -0.000004422   -0.000003875   -0.000021138
      8        1           0.000003778    0.000030480    0.000004576
      9        1          -0.000002910    0.000004184   -0.000017601
     10        1          -0.000001567   -0.000003198   -0.000020369
     11        6          -0.000002083    0.000010005    0.000030665
     12        8          -0.000001242    0.000006318    0.000027464
     13        7           0.000025809   -0.000039131   -0.000027481
     14        1          -0.000010537   -0.000006939    0.000010906
     15        1           0.000001135   -0.000026872   -0.000003428
     16       29          -0.000041917   -0.000028793    0.000017984
     17        1           0.000010676   -0.000011731   -0.000011950
     18        1           0.000012206   -0.000008242    0.000043418
     19        1          -0.000015403   -0.000013047   -0.000004076
     20        6           0.000027927    0.000032729    0.000043489
     21        6           0.000019623    0.000007456   -0.000002236
     22        1           0.000020135   -0.000061141   -0.000010745
     23        6          -0.000021748    0.000037900    0.000006191
     24        1           0.000049696    0.000003022   -0.000030541
     25        8           0.000005103   -0.000029299   -0.000014663
     26        6          -0.000018250    0.000052036    0.000019143
     27        1          -0.000008995    0.000001453    0.000011140
     28        7           0.000048601   -0.000051894    0.000084220
     29        6          -0.000107781   -0.000043939    0.000019206
     30        8          -0.000017556    0.000056565   -0.000015739
     31        1          -0.000012088   -0.000009094    0.000000055
     32        1           0.000000096    0.000007838   -0.000012602
     33       17           0.000011163    0.000029710    0.000009000
     34        1           0.000010596   -0.000015271   -0.000016317
     35        1           0.000002789    0.000001493    0.000001661
     36        8           0.000002312    0.000010400   -0.000009952
     37        1          -0.000003756    0.000020324   -0.000004493
     38        1           0.000007846   -0.000008426   -0.000001337
     39        1          -0.000006376   -0.000082152   -0.000130961
     40        1           0.000019157    0.000088068    0.000039773
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000130961 RMS     0.000028787
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 02:44:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000131243 RMS     0.000031810
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31810D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.68D-06 DEPred=-3.05D-05 R= 3.18D-01
 Trust test= 3.18D-01 RLast= 3.48D-01 DXMaxT set to 3.48D-01
 ITU=  0  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00044   0.00126   0.00175   0.00188   0.00219
     Eigenvalues ---    0.00266   0.00297   0.00318   0.00375   0.00605
     Eigenvalues ---    0.00785   0.00955   0.01147   0.01934   0.01977
     Eigenvalues ---    0.02022   0.02295   0.03050   0.03304   0.03411
     Eigenvalues ---    0.03535   0.03811   0.03867   0.03974   0.04218
     Eigenvalues ---    0.04424   0.04508   0.04536   0.04603   0.04640
     Eigenvalues ---    0.04657   0.04699   0.04747   0.04782   0.04839
     Eigenvalues ---    0.04876   0.04910   0.04926   0.05011   0.05016
     Eigenvalues ---    0.05090   0.05231   0.05687   0.05781   0.05953
     Eigenvalues ---    0.06247   0.07306   0.08105   0.08695   0.09613
     Eigenvalues ---    0.10401   0.12635   0.12641   0.12838   0.12969
     Eigenvalues ---    0.13379   0.13590   0.13862   0.14210   0.14348
     Eigenvalues ---    0.15077   0.15259   0.15521   0.15632   0.16112
     Eigenvalues ---    0.16131   0.17037   0.17358   0.18810   0.19156
     Eigenvalues ---    0.19438   0.19973   0.20652   0.21359   0.24783
     Eigenvalues ---    0.25446   0.26206   0.27284   0.28142   0.30590
     Eigenvalues ---    0.30613   0.31183   0.31634   0.31932   0.34015
     Eigenvalues ---    0.34298   0.34855   0.34883   0.35011   0.35042
     Eigenvalues ---    0.35187   0.35232   0.35295   0.35398   0.35508
     Eigenvalues ---    0.35646   0.35816   0.35847   0.36131   0.36161
     Eigenvalues ---    0.36246   0.36327   0.38399   0.46880   0.47133
     Eigenvalues ---    0.47628   0.47956   0.48588   0.50193   0.55042
     Eigenvalues ---    0.55100   0.75912   0.81518   0.88982
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-1.12004721D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.2879131518D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83568    0.28869   -0.12437
 Iteration  1 RMS(Cart)=  0.03272558 RMS(Int)=  0.00019038
 Iteration  2 RMS(Cart)=  0.00043920 RMS(Int)=  0.00002992
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002992
 ITry= 1 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 3.48D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91613  -0.00002   0.00001  -0.00003  -0.00003   2.91611
    R2        2.86303  -0.00005  -0.00001  -0.00014  -0.00015   2.86289
    R3        2.78583  -0.00005  -0.00014  -0.00011  -0.00025   2.78558
    R4        2.05348   0.00000  -0.00002  -0.00004  -0.00006   2.05342
    R5        2.88149  -0.00001  -0.00005  -0.00009  -0.00013   2.88136
    R6        2.88315  -0.00002  -0.00002  -0.00004  -0.00005   2.88310
    R7        2.05592  -0.00002   0.00000  -0.00005  -0.00005   2.05587
    R8        2.05256   0.00000   0.00000  -0.00001  -0.00002   2.05254
    R9        2.05112   0.00000   0.00000   0.00001   0.00001   2.05113
   R10        2.04685   0.00000   0.00001  -0.00001   0.00001   2.04685
   R11        2.05374   0.00001   0.00000   0.00000   0.00001   2.05374
   R12        2.05259   0.00000   0.00000   0.00001   0.00002   2.05261
   R13        2.04993   0.00000  -0.00001  -0.00001  -0.00001   2.04992
   R14        2.28081   0.00000   0.00006  -0.00008  -0.00002   2.28079
   R15        2.47092   0.00001  -0.00004   0.00011   0.00007   2.47099
   R16        1.90520   0.00001   0.00002   0.00002   0.00004   1.90524
   R17        1.90910   0.00002   0.00002   0.00004   0.00005   1.90915
   R18        3.82499   0.00000  -0.00012  -0.00002  -0.00015   3.82485
   R19        3.84573   0.00006  -0.00049   0.00062   0.00008   3.84581
   R20        3.90164  -0.00008   0.00142  -0.00129   0.00015   3.90179
   R21        4.32305   0.00003   0.00003   0.00047   0.00050   4.32355
   R22        2.05111   0.00000  -0.00001   0.00002   0.00001   2.05112
   R23        2.05176   0.00003   0.00007   0.00000   0.00007   2.05183
   R24        2.05341   0.00001  -0.00003   0.00003   0.00000   2.05341
   R25        2.87970   0.00000   0.00005   0.00001   0.00006   2.87976
   R26        2.04991  -0.00001   0.00001  -0.00003  -0.00002   2.04989
   R27        2.88289   0.00003  -0.00021   0.00014  -0.00006   2.88283
   R28        2.90828   0.00007  -0.00055  -0.00015  -0.00070   2.90758
   R29        2.05471  -0.00004  -0.00002   0.00004   0.00001   2.05473
   R30        2.05269  -0.00004  -0.00004  -0.00009  -0.00013   2.05256
   R31        2.04942   0.00001   0.00003   0.00000   0.00004   2.04945
   R32        2.45216   0.00001  -0.00011  -0.00003  -0.00013   2.45203
   R33        1.81625   0.00001   0.00001   0.00003   0.00004   1.81629
   R34        2.78376   0.00001  -0.00009  -0.00034  -0.00046   2.78330
   R35        2.85120   0.00009   0.00031   0.00014   0.00049   2.85169
   R36        2.05275   0.00000   0.00051  -0.00010   0.00041   2.05316
   R37        1.90383  -0.00011   0.00001  -0.00018  -0.00017   1.90366
   R38        1.90740  -0.00003   0.00019   0.00002   0.00021   1.90762
   R39        2.29661  -0.00003  -0.00006   0.00007   0.00007   2.29667
   R40        1.81493   0.00000  -0.00001  -0.00001  -0.00002   1.81491
    A1        2.02290   0.00003  -0.00004  -0.00001  -0.00005   2.02285
    A2        1.96025  -0.00003   0.00001  -0.00026  -0.00026   1.95999
    A3        1.89521   0.00001   0.00009   0.00012   0.00021   1.89542
    A4        1.88131  -0.00001  -0.00016  -0.00005  -0.00022   1.88110
    A5        1.82850  -0.00001   0.00005   0.00011   0.00016   1.82866
    A6        1.86516   0.00001   0.00007   0.00015   0.00021   1.86537
    A7        1.97301   0.00002  -0.00009   0.00024   0.00015   1.97316
    A8        1.96904  -0.00004  -0.00006  -0.00028  -0.00034   1.96870
    A9        1.81243   0.00001   0.00004  -0.00012  -0.00009   1.81234
   A10        1.94847   0.00003   0.00013   0.00021   0.00034   1.94881
   A11        1.86584  -0.00001   0.00006   0.00008   0.00014   1.86599
   A12        1.88459   0.00000  -0.00008  -0.00015  -0.00023   1.88436
   A13        1.94110  -0.00001  -0.00008  -0.00002  -0.00010   1.94100
   A14        1.90802   0.00000   0.00005  -0.00001   0.00004   1.90806
   A15        1.95279   0.00001   0.00001   0.00004   0.00005   1.95284
   A16        1.88217   0.00000  -0.00001   0.00001   0.00000   1.88217
   A17        1.89130   0.00000   0.00001  -0.00001   0.00000   1.89130
   A18        1.88632   0.00000   0.00002   0.00000   0.00002   1.88634
   A19        1.96744  -0.00006  -0.00012  -0.00045  -0.00057   1.96687
   A20        1.94284   0.00001   0.00003   0.00015   0.00018   1.94302
   A21        1.91563   0.00002   0.00001   0.00015   0.00016   1.91579
   A22        1.88651   0.00002   0.00007   0.00011   0.00018   1.88669
   A23        1.86882   0.00002   0.00004   0.00002   0.00006   1.86888
   A24        1.87905  -0.00001  -0.00003   0.00004   0.00001   1.87905
   A25        2.14750  -0.00003   0.00005  -0.00005   0.00000   2.14750
   A26        1.99237   0.00001  -0.00006  -0.00004  -0.00010   1.99226
   A27        2.14256   0.00003   0.00001   0.00010   0.00011   2.14267
   A28        1.90080  -0.00005   0.00014  -0.00025  -0.00012   1.90069
   A29        1.92291  -0.00001   0.00000   0.00003   0.00004   1.92295
   A30        1.99251   0.00006  -0.00030   0.00086   0.00055   1.99306
   A31        1.85491   0.00002   0.00022  -0.00009   0.00014   1.85504
   A32        1.91970   0.00000   0.00004   0.00017   0.00021   1.91990
   A33        1.86802  -0.00002  -0.00007  -0.00078  -0.00085   1.86717
   A34        1.57977  -0.00010  -0.00085  -0.00105  -0.00181   1.57796
   A35        1.65912   0.00006  -0.00051   0.00084   0.00038   1.65950
   A36        1.39841   0.00000  -0.00054  -0.00048  -0.00108   1.39733
   A37        1.66404   0.00000   0.00079  -0.00031   0.00068   1.66473
   A38        2.77667   0.00000   0.00011   0.00204   0.00212   2.77879
   A39        1.88752   0.00003   0.00017   0.00036   0.00053   1.88805
   A40        1.94396  -0.00001   0.00005   0.00010   0.00015   1.94411
   A41        1.88618   0.00001  -0.00013   0.00008  -0.00005   1.88613
   A42        1.95423  -0.00003  -0.00022  -0.00070  -0.00092   1.95330
   A43        1.87429   0.00001   0.00001   0.00009   0.00010   1.87439
   A44        1.91505   0.00000   0.00012   0.00010   0.00022   1.91527
   A45        1.88411   0.00002  -0.00007   0.00031   0.00024   1.88434
   A46        1.88707  -0.00005   0.00001  -0.00012  -0.00011   1.88695
   A47        1.83852   0.00000   0.00011   0.00039   0.00049   1.83901
   A48        1.95080   0.00001  -0.00058   0.00029  -0.00029   1.95051
   A49        1.93112  -0.00012  -0.00038  -0.00003  -0.00041   1.93071
   A50        1.96636   0.00013   0.00093  -0.00078   0.00014   1.96651
   A51        1.96124   0.00008  -0.00035   0.00045   0.00010   1.96135
   A52        1.95804   0.00000   0.00040  -0.00052  -0.00012   1.95793
   A53        1.91199  -0.00001  -0.00009   0.00021   0.00012   1.91211
   A54        1.88495  -0.00002   0.00052  -0.00004   0.00048   1.88543
   A55        1.86630  -0.00004  -0.00044  -0.00014  -0.00058   1.86571
   A56        1.87720  -0.00002  -0.00007   0.00004  -0.00003   1.87717
   A57        1.93391  -0.00001  -0.00004  -0.00011  -0.00015   1.93375
   A58        2.00447   0.00002   0.00131  -0.00024   0.00110   2.00557
   A59        1.96787   0.00007   0.00342   0.00016   0.00362   1.97149
   A60        1.88616  -0.00007  -0.00041   0.00069   0.00026   1.88642
   A61        1.87862  -0.00004  -0.00055  -0.00050  -0.00117   1.87745
   A62        1.88567   0.00001  -0.00178  -0.00031  -0.00207   1.88360
   A63        1.83170   0.00001  -0.00254   0.00023  -0.00229   1.82941
   A64        1.98938   0.00000  -0.00164  -0.00015  -0.00199   1.98739
   A65        1.89554  -0.00001   0.00115   0.00081   0.00200   1.89753
   A66        1.85112   0.00003   0.00038   0.00015   0.00057   1.85169
   A67        1.93386   0.00001  -0.00024   0.00066   0.00050   1.93436
   A68        1.93474   0.00001  -0.00016  -0.00052  -0.00057   1.93417
   A69        1.85242  -0.00005   0.00073  -0.00102  -0.00038   1.85204
   A70        2.00229   0.00000   0.00068   0.00037   0.00107   2.00337
   A71        2.14150  -0.00002   0.00001   0.00007   0.00011   2.14161
   A72        2.13907   0.00001  -0.00074  -0.00045  -0.00126   2.13782
   A73        2.00485   0.00002  -0.00072   0.00059  -0.00022   2.00463
   A74        1.91933   0.00001  -0.00003   0.00014   0.00011   1.91944
   A75        2.97818  -0.00009  -0.00139  -0.00152  -0.00289   2.97529
   A76        3.05961   0.00010   0.00221   0.00247   0.00469   3.06430
    D1       -1.35639  -0.00002  -0.00109   0.00076  -0.00033  -1.35672
    D2        0.87520   0.00000  -0.00104   0.00101  -0.00003   0.87517
    D3        2.91118  -0.00002  -0.00114   0.00062  -0.00052   2.91065
    D4        2.75376   0.00000  -0.00084   0.00107   0.00024   2.75400
    D5       -1.29784   0.00002  -0.00079   0.00132   0.00054  -1.29730
    D6        0.73814   0.00000  -0.00089   0.00093   0.00005   0.73818
    D7        0.69493   0.00000  -0.00098   0.00098  -0.00001   0.69492
    D8        2.92652   0.00002  -0.00093   0.00123   0.00030   2.92681
    D9       -1.32069   0.00000  -0.00103   0.00084  -0.00020  -1.32089
   D10       -2.38219   0.00002   0.00136   0.00065   0.00201  -2.38018
   D11        0.80022   0.00002   0.00128   0.00056   0.00183   0.80205
   D12       -0.16898  -0.00001   0.00120   0.00024   0.00143  -0.16754
   D13        3.01343   0.00000   0.00112   0.00015   0.00126   3.01469
   D14        1.81299   0.00000   0.00123   0.00043   0.00166   1.81465
   D15       -1.28779   0.00000   0.00115   0.00034   0.00149  -1.28630
   D16       -1.38541   0.00000   0.00051  -0.00051   0.00000  -1.38541
   D17        0.64266  -0.00001   0.00086  -0.00074   0.00012   0.64279
   D18        2.74493   0.00000   0.00057  -0.00114  -0.00056   2.74437
   D19        2.64846  -0.00001   0.00069  -0.00025   0.00043   2.64889
   D20       -1.60665  -0.00001   0.00104  -0.00048   0.00055  -1.60610
   D21        0.49562  -0.00001   0.00074  -0.00088  -0.00013   0.49548
   D22        0.69113   0.00000   0.00067  -0.00042   0.00025   0.69137
   D23        2.71921  -0.00001   0.00102  -0.00066   0.00037   2.71957
   D24       -1.46171   0.00000   0.00073  -0.00105  -0.00032  -1.46203
   D25       -0.90233  -0.00001  -0.00078   0.00019  -0.00059  -0.90292
   D26       -2.97878  -0.00001  -0.00075   0.00020  -0.00055  -2.97933
   D27        1.21550  -0.00001  -0.00081   0.00019  -0.00063   1.21488
   D28        3.13857   0.00001  -0.00073   0.00020  -0.00053   3.13804
   D29        1.06213   0.00001  -0.00070   0.00020  -0.00050   1.06163
   D30       -1.02678   0.00001  -0.00077   0.00019  -0.00057  -1.02735
   D31        1.08115   0.00000  -0.00074   0.00022  -0.00053   1.08062
   D32       -0.99529   0.00000  -0.00071   0.00022  -0.00049  -0.99578
   D33       -3.08419   0.00000  -0.00078   0.00021  -0.00057  -3.08476
   D34        0.92019  -0.00001   0.00039   0.00005   0.00044   0.92063
   D35       -1.20307   0.00000   0.00036   0.00012   0.00049  -1.20258
   D36        3.00159  -0.00001   0.00038  -0.00012   0.00026   3.00185
   D37       -3.11860   0.00000   0.00033   0.00032   0.00065  -3.11795
   D38        1.04133   0.00001   0.00030   0.00039   0.00069   1.04202
   D39       -1.03721   0.00000   0.00032   0.00015   0.00047  -1.03674
   D40       -1.07247   0.00001   0.00043   0.00045   0.00087  -1.07160
   D41        3.08746   0.00001   0.00040   0.00052   0.00092   3.08837
   D42        1.00893   0.00000   0.00041   0.00028   0.00069   1.00962
   D43        3.09589  -0.00001  -0.00021   0.00024   0.00003   3.09592
   D44       -0.00502   0.00000  -0.00029   0.00015  -0.00014  -0.00516
   D45       -2.13079  -0.00002  -0.00101   0.00229   0.00127  -2.12953
   D46        1.36294  -0.00001  -0.00075   0.00024  -0.00053   1.36241
   D47        2.00981   0.00000  -0.00100   0.00187   0.00086   2.01067
   D48       -0.77965   0.00001  -0.00075  -0.00017  -0.00093  -0.78058
   D49        0.00184  -0.00002  -0.00125   0.00231   0.00106   0.00290
   D50       -2.78762   0.00000  -0.00099   0.00027  -0.00074  -2.78835
   D51       -2.22012  -0.00002  -0.02114  -0.00247  -0.02356  -2.24367
   D52        1.89006   0.00001  -0.02079  -0.00314  -0.02387   1.86620
   D53       -0.13315   0.00002  -0.02209  -0.00290  -0.02505  -0.15820
   D54        1.85570  -0.00005  -0.02160  -0.00349  -0.02506   1.83065
   D55       -0.31730  -0.00002  -0.02125  -0.00417  -0.02537  -0.34267
   D56       -2.34051   0.00000  -0.02256  -0.00392  -0.02655  -2.36707
   D57       -0.13945  -0.00002  -0.02107  -0.00231  -0.02335  -0.16280
   D58       -2.31245   0.00001  -0.02072  -0.00299  -0.02366  -2.33611
   D59        1.94752   0.00002  -0.02203  -0.00274  -0.02485   1.92268
   D60       -0.14391  -0.00001  -0.02046  -0.00486  -0.02530  -0.16920
   D61       -2.30897  -0.00003  -0.01983  -0.00623  -0.02607  -2.33504
   D62        1.98963   0.00003  -0.02140  -0.00550  -0.02684   1.96278
   D63        2.63815  -0.00001  -0.02046  -0.00258  -0.02306   2.61509
   D64        0.47308  -0.00002  -0.01984  -0.00395  -0.02383   0.44925
   D65       -1.51150   0.00003  -0.02140  -0.00322  -0.02461  -1.53611
   D66       -3.12591   0.00010   0.01294   0.00541   0.01836  -3.10755
   D67        0.09766   0.00000   0.01073   0.00294   0.01367   0.11133
   D68       -1.28104   0.00000   0.00953   0.00651   0.01609  -1.26495
   D69       -1.03886   0.00000  -0.00118   0.00092  -0.00026  -1.03912
   D70       -3.11198   0.00004  -0.00080   0.00070  -0.00010  -3.11207
   D71        0.96452  -0.00004  -0.00129   0.00154   0.00025   0.96477
   D72        3.12832  -0.00001  -0.00127   0.00088  -0.00040   3.12792
   D73        1.05520   0.00004  -0.00090   0.00066  -0.00024   1.05497
   D74       -1.15148  -0.00005  -0.00139   0.00150   0.00011  -1.15138
   D75        1.04890   0.00000  -0.00123   0.00115  -0.00008   1.04882
   D76       -1.02422   0.00005  -0.00085   0.00093   0.00008  -1.02414
   D77        3.05228  -0.00004  -0.00134   0.00177   0.00043   3.05270
   D78       -3.11834   0.00002   0.00297  -0.00111   0.00186  -3.11648
   D79        1.03693  -0.00001   0.00225  -0.00101   0.00124   1.03817
   D80       -1.04652   0.00002   0.00214  -0.00087   0.00128  -1.04524
   D81       -1.04698   0.00002   0.00254  -0.00064   0.00191  -1.04507
   D82        3.10829  -0.00001   0.00182  -0.00054   0.00129   3.10958
   D83        1.02484   0.00002   0.00172  -0.00039   0.00132   1.02616
   D84        1.14036  -0.00003   0.00231  -0.00106   0.00125   1.14161
   D85       -0.98755  -0.00006   0.00159  -0.00096   0.00063  -0.98693
   D86       -3.07101  -0.00003   0.00148  -0.00082   0.00066  -3.07034
   D87        3.13962  -0.00003   0.00276  -0.00321  -0.00042   3.13920
   D88       -0.98289  -0.00001   0.00590  -0.00396   0.00192  -0.98097
   D89        1.03356  -0.00001   0.00448  -0.00316   0.00132   1.03488
   D90        1.10779   0.00000   0.00297  -0.00377  -0.00077   1.10702
   D91       -3.01472   0.00002   0.00611  -0.00452   0.00157  -3.01315
   D92       -0.99827   0.00002   0.00469  -0.00372   0.00097  -0.99730
   D93       -1.09021  -0.00002   0.00333  -0.00353  -0.00018  -1.09039
   D94        1.07047   0.00000   0.00646  -0.00428   0.00216   1.07263
   D95        3.08691   0.00000   0.00504  -0.00348   0.00156   3.08848
   D96        3.10523  -0.00002  -0.00296  -0.00159  -0.00455   3.10068
   D97       -0.00994   0.00001  -0.00048  -0.00108  -0.00156  -0.01150
   D98        2.36836   0.00009   0.03040   0.00530   0.03570   2.40406
   D99       -1.77053   0.00009   0.03049   0.00677   0.03725  -1.73328
   D100       0.28147   0.00005   0.03114   0.00559   0.03674   0.31821
   D101       0.16102   0.00001   0.02537   0.00568   0.03103   0.19205
   D102       2.30531   0.00002   0.02546   0.00715   0.03259   2.33790
   D103      -1.92588  -0.00003   0.02611   0.00597   0.03208  -1.89380
   D104      -1.80849   0.00003   0.02943   0.00580   0.03524  -1.77325
   D105       0.33581   0.00003   0.02952   0.00727   0.03679   0.37260
   D106       2.38780  -0.00002   0.03017   0.00609   0.03628   2.42409
   D107       0.85181  -0.00005  -0.01939  -0.00249  -0.02188   0.82993
   D108      -2.31616  -0.00007  -0.02186  -0.00298  -0.02485  -2.34101
   D109       3.08051   0.00000  -0.01565  -0.00308  -0.01872   3.06179
   D110      -0.08746  -0.00002  -0.01812  -0.00357  -0.02169  -0.10915
   D111      -1.19707   0.00000  -0.01913  -0.00354  -0.02267  -1.21974
   D112       1.91815  -0.00003  -0.02159  -0.00404  -0.02564   1.89251
   D113       3.08274  -0.00001  -0.00102  -0.00091  -0.00193   3.08080
   D114      -0.03038   0.00001   0.00163  -0.00038   0.00126  -0.02913
         Item               Value     Threshold  Converged?
 Maximum Force            0.000131     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.165009     0.001800     NO 
 RMS     Displacement     0.032642     0.001200     NO 
 Predicted change in Energy=-8.152645D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 02:44:56 2021, MaxMem=  4294967296 cpu:        19.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.703218    0.217547    0.088881
      2          6           0       -3.902452   -0.695647    0.419309
      3          6           0       -5.151354   -0.356227   -0.386857
      4          1           0       -5.391346    0.700537   -0.313404
      5          1           0       -5.994601   -0.916696    0.004200
      6          1           0       -5.036869   -0.608169   -1.434056
      7          6           0       -3.558780   -2.179251    0.327248
      8          1           0       -2.684051   -2.444278    0.915236
      9          1           0       -3.378073   -2.479832   -0.700765
     10          1           0       -4.386417   -2.771528    0.702682
     11          6           0       -1.967061   -0.096384   -1.197457
     12          8           0       -0.763042   -0.108571   -1.280510
     13          7           0       -1.710750    0.253508    1.178181
     14          1           0       -2.038398    0.878780    1.898020
     15          1           0       -1.632220   -0.657284    1.608249
     16         29           0        0.149281    0.791010    0.588234
     17          1           0        4.562523   -1.381849    0.122721
     18          1           0        5.451638    0.913626   -0.108623
     19          1           0        4.448683    1.176608   -1.530138
     20          6           0        4.954242    0.419074   -0.937443
     21          6           0        3.991432   -0.655343   -0.446619
     22          1           0        2.744836   -0.712317   -2.239709
     23          6           0        3.318640   -1.383984   -1.605783
     24          1           0        2.654783   -2.172904   -1.264231
     25          8           0        2.757771   -2.136694    1.666417
     26          6           0        2.979036   -0.062070    0.548594
     27          1           0        5.715070   -0.030510   -1.566497
     28          7           0        2.085591    0.965127   -0.013492
     29          6           0        2.113011   -1.110588    1.202684
     30          8           0        0.909140   -0.986428    1.313816
     31          1           0        2.157688   -2.748790    2.101187
     32          1           0        4.074514   -1.841863   -2.234427
     33         17           0       -0.314876    3.028109    0.467701
     34          1           0       -4.125126   -0.466676    1.459289
     35          1           0       -3.066500    1.233430   -0.040585
     36          8           0       -2.749391   -0.306514   -2.223911
     37          1           0       -2.222470   -0.458872   -3.012283
     38          1           0        3.534508    0.389048    1.366145
     39          1           0        2.413570    1.889579    0.215902
     40          1           0        2.070920    0.915173   -1.021618
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543137   0.000000
     3  C    2.559084   1.524750   0.000000
     4  H    2.760642   2.168641   1.086159   0.000000
     5  H    3.482367   2.144356   1.085411   1.755059   0.000000
     6  H    2.906385   2.174745   1.083147   1.759042   1.755283
     7  C    2.556061   1.525670   2.523818   3.473027   2.762541
     8  H    2.787211   2.188185   3.484679   4.327686   3.758089
     9  H    2.890472   2.170911   2.784378   3.783922   3.128352
    10  H    3.484894   2.150303   2.757880   3.754670   2.552358
    11  C    1.514974   2.592062   3.296105   3.625239   4.282285
    12  O    2.397054   3.618002   4.485223   4.796994   5.447270
    13  N    1.474063   2.506061   3.828691   3.996429   4.593363
    14  H    2.037695   2.853088   4.054183   4.020501   4.739392
    15  H    2.054469   2.563007   4.056523   4.434800   4.655173
    16  Cu   2.952111   4.319170   5.510325   5.614239   6.403486
    17  H    7.439771   8.497920   9.781153  10.178705  10.568031
    18  H    8.186893   9.506181  10.682386  10.847011  11.592204
    19  H    7.395317   8.777651   9.788635   9.926393  10.760962
    20  C    7.728560   9.029087  10.150236  10.368213  11.070146
    21  C    6.772521   7.941340   9.147873   9.481176   9.999620
    22  H    5.997355   7.159406   8.118477   8.479638   9.025223
    23  C    6.457520   7.531201   8.618751   9.048720   9.462921
    24  H    6.021075   6.929209   8.062622   8.596565   8.831694
    25  O    6.152517   6.927515   8.363028   8.853117   8.991962
    26  C    5.707673   6.911803   8.189312   8.449137   9.030665
    27  H    8.583087   9.842894  10.935118  11.200766  11.847734
    28  N    4.847891   6.229138   7.366054   7.487627   8.296450
    29  C    5.118648   6.080432   7.474402   7.867278   8.198008
    30  O    3.999894   4.902665   6.326059   6.722338   7.027204
    31  H    6.039614   6.615845   8.083119   8.643843   8.614740
    32  H    7.454971   8.484582   9.525611   9.987825  10.356373
    33  Cl   3.707687   5.171017   5.964522   5.638996   6.930772
    34  H    2.089976   1.087920   2.115088   2.471465   2.411377
    35  H    1.086625   2.152129   2.644527   2.400690   3.633018
    36  O    2.371872   2.909912   3.024345   3.412348   3.983490
    37  H    3.210277   3.828084   3.934686   4.320874   4.851571
    38  H    6.369462   7.575054   8.892280   9.087837   9.714102
    39  H    5.384546   6.827657   7.914229   7.912692   8.866641
    40  H    4.950988   6.352338   7.360749   7.498871   8.334307
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784823   0.000000
     8  H    3.798186   1.086793   0.000000
     9  H    2.606232   1.086192   1.759087   0.000000
    10  H    3.109479   1.084770   1.746517   1.752571   0.000000
    11  C    3.121157   3.032595   3.238851   2.813980   4.076789
    12  O    4.305667   3.832591   3.737259   3.577341   4.914594
    13  N    4.316172   3.171375   2.880018   3.712351   4.066465
    14  H    4.722773   3.759048   3.524975   4.452942   4.501864
    15  H    4.566143   2.769292   2.186312   3.420705   3.588270
    16  Cu   5.739644   4.758180   4.312979   4.980176   5.768651
    17  H    9.755535   8.162918   7.366795   8.058334   9.074750
    18  H   10.680890   9.536431   8.860770   9.477869  10.536884
    19  H    9.652480   8.878690   8.364602   8.678452   9.931378
    20  C   10.056050   8.990121   8.365089   8.825369  10.005891
    21  C    9.082262   7.741245   7.043935   7.596247   8.717081
    22  H    7.823992   6.962523   6.513538   6.556102   7.984534
    23  C    8.393207   7.188043   6.596368   6.845868   8.162242
    24  H    7.851035   6.414142   5.772943   6.066882   7.335230
    25  O    8.526766   6.457089   5.502028   6.585581   7.236797
    26  C    8.275498   6.875645   6.154665   6.915151   7.849510
    27  H   10.768260   9.706062   9.084630   9.456951  10.709920
    28  N    7.431198   6.470096   5.935997   6.495515   7.507489
    29  C    7.637120   5.837606   4.987300   5.970758   6.726908
    30  O    6.561166   4.728472   3.898104   4.966788   5.621654
    31  H    8.297099   6.012423   4.994161   6.210308   6.691909
    32  H    9.229296   8.058734   7.480741   7.635456   9.004346
    33  Cl   6.255911   6.136713   5.979992   6.409829   7.090026
    34  H    3.036897   2.129596   2.506711   3.045770   2.439891
    35  H    3.035721   3.467569   3.819083   3.784341   4.281859
    36  O    2.438734   3.266599   3.798493   2.727367   4.161862
    37  H    3.230159   3.987217   4.424963   3.280673   4.881804
    38  H    9.072159   7.615130   6.848469   7.764430   8.553975
    39  H    8.029330   7.227498   6.727341   7.312671   8.258492
    40  H    7.280889   6.564177   6.135720   6.428105   7.632967
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206942   0.000000
    13  N    2.414908   2.659778   0.000000
    14  H    3.246231   3.564331   1.008210   0.000000
    15  H    2.880749   3.066184   1.010280   1.615067   0.000000
    16  Cu   2.907759   2.265785   2.024021   2.551310   2.512316
    17  H    6.784597   5.652604   6.568283   7.199603   6.411445
    18  H    7.565896   6.406283   7.306944   7.754255   7.456303
    19  H    6.549272   5.373647   6.791592   7.343241   7.084492
    20  C    6.945339   5.751821   6.994669   7.559642   7.142869
    21  C    6.031570   4.857917   5.998406   6.649039   5.987316
    22  H    4.864939   3.686431   5.697985   6.521634   5.828243
    23  C    5.455574   4.288661   5.977174   6.789300   5.947194
    24  H    5.067331   3.992902   5.559742   6.429507   5.378349
    25  O    5.889709   5.019341   5.091082   5.670093   4.632932
    26  C    5.245355   4.165445   4.742369   5.280227   4.768735
    27  H    7.691272   6.484891   7.921914   8.540840   8.028358
    28  N    4.353455   3.297404   4.042115   4.546276   4.368568
    29  C    4.841103   3.929628   4.059865   4.655671   3.794301
    30  O    3.920613   3.208949   2.901665   3.536705   2.579446
    31  H    5.910150   5.190115   4.983025   5.550467   4.356695
    32  H    6.373589   5.226491   7.036033   7.864269   6.981132
    33  Cl   3.907036   3.618821   3.186167   3.104184   4.076564
    34  H    3.442769   4.351821   2.535132   2.521343   2.504615
    35  H    2.077384   2.940120   2.069710   2.222828   2.889743
    36  O    1.307594   2.207887   3.600921   4.347500   4.007063
    37  H    1.868214   2.291654   4.281277   5.092571   4.662304
    38  H    6.088922   5.071622   5.250375   5.619609   5.277168
    39  H    5.013139   4.040138   4.540124   4.865311   4.979313
    40  H    4.166469   3.024305   4.424697   5.041042   4.806461
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.941125   0.000000
    18  H    5.349359   2.472500   0.000000
    19  H    4.808435   3.048049   1.759483   0.000000
    20  C    5.055064   2.126198   1.085784   1.086616   0.000000
    21  C    4.233791   1.085405   2.169817   2.176955   1.523903
    22  H    4.122396   3.055050   3.809461   2.640952   2.803108
    23  C    4.425963   2.129548   3.474217   2.799884   2.524458
    24  H    4.300459   2.487744   4.322556   3.808939   3.480323
    25  O    4.066712   2.491970   4.439835   4.904601   4.258699
    26  C    2.955813   2.104902   2.738189   2.831132   2.518182
    27  H    6.024597   2.451110   1.756754   1.749912   1.084756
    28  N    2.035114   3.414972   3.367785   2.815873   3.062844
    29  C    2.801760   2.690727   4.118665   4.260862   3.872028
    30  O    2.064737   3.862935   5.125215   5.029430   4.838021
    31  H    4.341993   3.400894   5.398765   5.817553   5.204743
    32  H    5.505170   2.450697   3.742758   3.122050   2.750987
    33  Cl   2.287922   6.584509   6.168944   5.487341   6.045253
    34  H    4.539941   8.837374   9.801938   9.227527   9.432062
    35  H    3.306418   8.066495   8.524411   7.661592   8.111710
    36  O    4.185094   7.754167   8.556872   7.381954   7.843942
    37  H    4.489001   7.531020   8.319071   7.026795   7.522031
    38  H    3.496639   2.395620   2.474977   3.137582   2.706116
    39  H    2.544109   3.915216   3.207438   2.774648   3.153982
    40  H    2.509928   3.576857   3.501830   2.445547   2.926899
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184587   0.000000
    23  C    1.525525   1.087314   0.000000
    24  H    2.181309   1.758687   1.086167   0.000000
    25  O    2.860287   4.157744   3.404179   2.932680   0.000000
    26  C    1.538625   2.872682   2.550319   2.801266   2.366971
    27  H    2.148364   3.120956   2.752510   3.747875   4.861415
    28  N    2.538848   2.864342   3.094208   3.425720   3.590990
    29  C    2.540850   3.522484   3.068514   2.740019   1.297558
    30  O    3.565007   4.009046   3.806284   3.331864   2.205646
    31  H    3.773123   4.830667   4.117296   3.450331   0.961138
    32  H    2.147322   1.744692   1.084524   1.751144   4.127629
    33  Cl   5.740042   5.539195   6.080160   6.234501   6.128072
    34  H    8.339460   7.806362   8.102208   7.503062   7.085628
    35  H    7.317564   6.511045   7.076067   6.770045   6.942170
    36  O    6.979910   5.509215   6.193870   5.797370   6.986633
    37  H    6.725609   5.033412   5.791199   5.457215   7.036201
    38  H    2.141413   3.852112   3.467362   3.775763   2.659484
    39  H    3.066791   3.592996   3.854076   4.330443   4.293406
    40  H    2.546666   2.141642   2.680332   3.152138   4.124461
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458393   0.000000
    28  N    1.472860   4.071391   0.000000
    29  C    1.509047   4.670092   2.405915   0.000000
    30  O    2.392587   5.683919   2.637110   1.215348   0.000000
    31  H    3.209926   5.787565   4.274370   1.868959   2.298857
    32  H    3.480366   2.533487   4.094821   4.024425   4.831293
    33  Cl   4.517256   7.060691   3.201513   4.854240   4.281429
    34  H    7.173715  10.304129   6.541571   6.276529   5.063115
    35  H    6.210794   9.002329   5.159145   5.819577   4.750567
    36  O    6.368784   8.494437   5.466267   6.002586   5.134456
    37  H    6.316088   8.079501   5.438742   6.081700   5.366603
    38  H    1.086484   3.678487   2.081976   2.072747   2.964326
    39  H    2.058972   4.214687   1.007374   3.172550   3.426388
    40  H    2.060398   3.804081   1.009469   3.008820   3.228013
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.826416   0.000000
    33  Cl   6.492643   7.091183   0.000000
    34  H    6.715194   9.097735   5.264483   0.000000
    35  H    6.909226   8.078643   3.324254   2.502133   0.000000
    36  O    6.982163   6.994504   4.928626   3.935005   2.690520
    37  H    7.111757   6.493823   5.282825   4.859538   3.522394
    38  H    3.504561   4.269976   4.752852   7.707848   6.801852
    39  H    5.013406   4.763036   2.967165   7.060629   5.525168
    40  H    4.814983   3.617533   3.517754   6.815819   5.239924
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960410   0.000000
    38  H    7.270467   7.282335   0.000000
    39  H    6.118143   6.117946   2.197989   0.000000
    40  H    5.115997   4.927875   2.849615   1.611934   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.44D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.720636    0.170915   -0.071280
      2          6           0        3.909946   -0.724755   -0.476973
      3          6           0        5.177256   -0.430889    0.318284
      4          1           0        5.418228    0.627977    0.296465
      5          1           0        6.010214   -0.970609   -0.121034
      6          1           0        5.085368   -0.738697    1.352701
      7          6           0        3.564655   -2.210706   -0.457234
      8          1           0        2.676447   -2.442529   -1.039009
      9          1           0        3.406013   -2.565961    0.556887
     10          1           0        4.382274   -2.783008   -0.882318
     11          6           0        2.012372   -0.210842    1.212375
     12          8           0        0.810462   -0.225886    1.321435
     13          7           0        1.704369    0.266790   -1.134704
     14          1           0        2.017563    0.929477   -1.826977
     15          1           0        1.614031   -0.619420   -1.611293
     16         29           0       -0.140771    0.774216   -0.475434
     17          1           0       -4.548083   -1.414696   -0.029363
     18          1           0       -5.426060    0.866172    0.344876
     19          1           0       -4.391193    1.050904    1.755800
     20          6           0       -4.911670    0.327052    1.134610
     21          6           0       -3.962687   -0.720656    0.565384
     22          1           0       -2.676813   -0.875744    2.324615
     23          6           0       -3.266216   -1.511544    1.668404
     24          1           0       -2.612083   -2.281810    1.270209
     25          8           0       -2.779890   -2.087725   -1.651226
     26          6           0       -2.971097   -0.076004   -0.418761
     27          1           0       -5.659505   -0.154739    1.755347
     28          7           0       -2.062828    0.918252    0.177744
     29          6           0       -2.122426   -1.088932   -1.147430
     30          8           0       -0.921004   -0.960567   -1.278493
     31          1           0       -2.191134   -2.676321   -2.131547
     32          1           0       -4.009128   -2.001603    2.288175
     33         17           0        0.331586    3.000964   -0.245085
     34          1           0        4.110098   -0.440417   -1.507827
     35          1           0        3.089260    1.177871    0.104532
     36          8           0        2.816721   -0.476971    2.208367
     37          1           0        2.307016   -0.670856    2.998935
     38          1           0       -3.543407    0.419214   -1.198291
     39          1           0       -2.393475    1.854149    0.005774
     40          1           0       -2.025949    0.814073    1.181145
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5191663      0.1926943      0.1747427
 Leave Link  202 at Fri Aug  6 02:44:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.7635326361 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2769
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       6.75%
 GePol: Cavity surface area                          =    371.106 Ang**2
 GePol: Cavity volume                                =    401.640 Ang**3
 Leave Link  301 at Fri Aug  6 02:44:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.80D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 02:44:57 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 02:44:58 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999968    0.008010    0.000809    0.000252 Ang=   0.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76182731542    
 Leave Link  401 at Fri Aug  6 02:45:05 2021, MaxMem=  4294967296 cpu:       109.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23002083.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2754.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   2464    252.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2754.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-11 for   2450   2449.
 E= -2905.10773615325    
 DIIS: error= 7.89D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10773615325     IErMin= 1 ErrMin= 7.89D-04
 ErrMax= 7.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 5.52D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.89D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=1.51D-03 MaxDP=3.05D-01              OVMax= 6.93D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.14D-03    CP:  9.71D-01
 E= -2905.10965094028     Delta-E=       -0.001914787036 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10965094028     IErMin= 2 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 5.52D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com: -0.931D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.929D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=3.33D-02 DE=-1.91D-03 OVMax= 1.71D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.66D-05    CP:  9.68D-01  1.10D+00
 E= -2905.10970331958     Delta-E=       -0.000052379296 Rises=F Damp=F
 DIIS: error= 8.04D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10970331958     IErMin= 3 ErrMin= 8.04D-05
 ErrMax= 8.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-05 BMatP= 1.32D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-01 0.460D+00 0.593D+00
 Coeff:     -0.525D-01 0.460D+00 0.593D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.78D-05 MaxDP=2.17D-03 DE=-5.24D-05 OVMax= 5.85D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  9.69D-01  1.10D+00  9.95D-01
 E= -2905.10971292083     Delta-E=       -0.000009601250 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971292083     IErMin= 4 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 5.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-02-0.167D-01 0.216D+00 0.804D+00
 Coeff:     -0.360D-02-0.167D-01 0.216D+00 0.804D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.67D-06 MaxDP=5.89D-04 DE=-9.60D-06 OVMax= 3.34D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.91D-06    CP:  9.69D-01  1.10D+00  1.07D+00  9.87D-01
 E= -2905.10971414581     Delta-E=       -0.000001224984 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971414581     IErMin= 5 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 5.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-02-0.448D-01 0.780D-01 0.451D+00 0.514D+00
 Coeff:      0.190D-02-0.448D-01 0.780D-01 0.451D+00 0.514D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=1.54D-04 DE=-1.22D-06 OVMax= 1.75D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  9.69D-01  1.10D+00  1.08D+00  1.00D+00  9.02D-01
 E= -2905.10971446364     Delta-E=       -0.000000317824 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971446364     IErMin= 6 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.132D-01-0.224D-02 0.494D-01 0.177D+00 0.788D+00
 Coeff:      0.108D-02-0.132D-01-0.224D-02 0.494D-01 0.177D+00 0.788D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.71D-06 MaxDP=3.04D-04 DE=-3.18D-07 OVMax= 2.44D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.69D-01  1.10D+00  1.09D+00  1.02D+00  9.42D-01
                    CP:  1.13D+00
 E= -2905.10971467074     Delta-E=       -0.000000207098 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971467074     IErMin= 7 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 2.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-03 0.112D-01-0.314D-01-0.154D+00-0.128D+00 0.379D+00
 Coeff-Com:  0.924D+00
 Coeff:     -0.207D-03 0.112D-01-0.314D-01-0.154D+00-0.128D+00 0.379D+00
 Coeff:      0.924D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.74D-04 DE=-2.07D-07 OVMax= 3.24D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.01D-07    CP:  9.69D-01  1.10D+00  1.09D+00  1.03D+00  1.02D+00
                    CP:  1.50D+00  1.34D+00
 E= -2905.10971491071     Delta-E=       -0.000000239973 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971491071     IErMin= 8 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 1.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02 0.219D-01-0.155D-01-0.144D+00-0.270D+00-0.666D+00
 Coeff-Com:  0.497D+00 0.158D+01
 Coeff:     -0.135D-02 0.219D-01-0.155D-01-0.144D+00-0.270D+00-0.666D+00
 Coeff:      0.497D+00 0.158D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=2.12D-04 DE=-2.40D-07 OVMax= 6.92D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.21D-07    CP:  9.69D-01  1.10D+00  1.09D+00  1.03D+00  1.11D+00
                    CP:  2.13D+00  2.41D+00  2.48D+00
 E= -2905.10971529522     Delta-E=       -0.000000384513 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971529522     IErMin= 9 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 9.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-03-0.301D-02 0.227D-01 0.904D-01 0.365D-01-0.565D+00
 Coeff-Com: -0.625D+00 0.435D+00 0.161D+01
 Coeff:     -0.233D-03-0.301D-02 0.227D-01 0.904D-01 0.365D-01-0.565D+00
 Coeff:     -0.625D+00 0.435D+00 0.161D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.78D-06 MaxDP=2.17D-04 DE=-3.85D-07 OVMax= 8.26D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.11D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2905.10971553276     Delta-E=       -0.000000237535 Rises=F Damp=F
 DIIS: error= 4.22D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971553276     IErMin=10 ErrMin= 4.22D-06
 ErrMax= 4.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 4.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-03-0.791D-02 0.123D-01 0.730D-01 0.924D-01 0.915D-02
 Coeff-Com: -0.371D+00-0.321D+00 0.550D+00 0.962D+00
 Coeff:      0.341D-03-0.791D-02 0.123D-01 0.730D-01 0.924D-01 0.915D-02
 Coeff:     -0.371D+00-0.321D+00 0.550D+00 0.962D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=7.61D-05 DE=-2.38D-07 OVMax= 2.85D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.12D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  2.68D+00  1.46D+00
 E= -2905.10971555790     Delta-E=       -0.000000025148 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971555790     IErMin=11 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03-0.175D-02 0.416D-03 0.760D-02 0.203D-01 0.779D-01
 Coeff-Com: -0.164D-01-0.143D+00-0.674D-01 0.261D+00 0.862D+00
 Coeff:      0.122D-03-0.175D-02 0.416D-03 0.760D-02 0.203D-01 0.779D-01
 Coeff:     -0.164D-01-0.143D+00-0.674D-01 0.261D+00 0.862D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.17D-07 MaxDP=3.31D-05 DE=-2.51D-08 OVMax= 4.02D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.11D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  2.82D+00  1.51D+00
                    CP:  1.05D+00
 E= -2905.10971555934     Delta-E=       -0.000000001438 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10971555934     IErMin=12 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-04 0.105D-02-0.250D-02-0.129D-01-0.116D-01 0.268D-01
 Coeff-Com:  0.771D-01 0.125D-01-0.148D+00-0.106D+00 0.339D+00 0.825D+00
 Coeff:     -0.267D-04 0.105D-02-0.250D-02-0.129D-01-0.116D-01 0.268D-01
 Coeff:      0.771D-01 0.125D-01-0.148D+00-0.106D+00 0.339D+00 0.825D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=2.47D-05 DE=-1.44D-09 OVMax= 2.09D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.85D-08    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.12D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  2.86D+00  1.52D+00
                    CP:  1.10D+00  1.45D+00
 E= -2905.10971556025     Delta-E=       -0.000000000909 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10971556025     IErMin=13 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 6.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-04 0.637D-03-0.394D-03-0.356D-02-0.674D-02-0.229D-01
 Coeff-Com:  0.119D-01 0.447D-01 0.909D-02-0.862D-01-0.220D+00 0.535D-01
 Coeff-Com:  0.122D+01
 Coeff:     -0.400D-04 0.637D-03-0.394D-03-0.356D-02-0.674D-02-0.229D-01
 Coeff:      0.119D-01 0.447D-01 0.909D-02-0.862D-01-0.220D+00 0.535D-01
 Coeff:      0.122D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.76D-08 MaxDP=1.87D-05 DE=-9.09D-10 OVMax= 2.17D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.54D-08    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.12D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  2.88D+00  1.52D+00
                    CP:  1.16D+00  1.85D+00  1.90D+00
 E= -2905.10971556089     Delta-E=       -0.000000000643 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10971556089     IErMin=14 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.828D-03 0.241D-02 0.119D-01 0.918D-02-0.361D-01
 Coeff-Com: -0.760D-01 0.853D-02 0.151D+00 0.740D-01-0.427D+00-0.841D+00
 Coeff-Com:  0.494D+00 0.163D+01
 Coeff:      0.117D-04-0.828D-03 0.241D-02 0.119D-01 0.918D-02-0.361D-01
 Coeff:     -0.760D-01 0.853D-02 0.151D+00 0.740D-01-0.427D+00-0.841D+00
 Coeff:      0.494D+00 0.163D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=3.42D-05 DE=-6.43D-10 OVMax= 4.02D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.97D-08    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.12D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  2.92D+00  1.51D+00
                    CP:  1.25D+00  2.46D+00  3.00D+00  2.61D+00
 E= -2905.10971556211     Delta-E=       -0.000000001212 Rises=F Damp=F
 DIIS: error= 6.68D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10971556211     IErMin=15 ErrMin= 6.68D-07
 ErrMax= 6.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-04-0.137D-02 0.232D-02 0.132D-01 0.145D-01-0.124D-02
 Coeff-Com: -0.717D-01-0.416D-01 0.102D+00 0.151D+00-0.768D-01-0.684D+00
 Coeff-Com: -0.995D+00 0.120D+01 0.139D+01
 Coeff:      0.549D-04-0.137D-02 0.232D-02 0.132D-01 0.145D-01-0.124D-02
 Coeff:     -0.717D-01-0.416D-01 0.102D+00 0.151D+00-0.768D-01-0.684D+00
 Coeff:     -0.995D+00 0.120D+01 0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=4.18D-05 DE=-1.21D-09 OVMax= 5.55D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.13D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  2.97D+00  1.48D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
 E= -2905.10971556290     Delta-E=       -0.000000000789 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10971556290     IErMin=16 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-05-0.367D-04-0.197D-03-0.681D-03 0.254D-03 0.935D-02
 Coeff-Com:  0.700D-02-0.102D-01-0.215D-01 0.904D-02 0.101D+00 0.104D+00
 Coeff-Com: -0.331D+00-0.211D+00 0.253D+00 0.109D+01
 Coeff:      0.727D-05-0.367D-04-0.197D-03-0.681D-03 0.254D-03 0.935D-02
 Coeff:      0.700D-02-0.102D-01-0.215D-01 0.904D-02 0.101D+00 0.104D+00
 Coeff:     -0.331D+00-0.211D+00 0.253D+00 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.90D-08 MaxDP=1.04D-05 DE=-7.89D-10 OVMax= 1.77D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.13D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  2.98D+00  1.48D+00
                    CP:  1.38D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.35D+00
 E= -2905.10971556299     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 3.90D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10971556299     IErMin=17 ErrMin= 3.90D-08
 ErrMax= 3.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-12 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-05 0.198D-03-0.437D-03-0.225D-02-0.230D-02 0.402D-02
 Coeff-Com:  0.124D-01 0.360D-02-0.233D-01-0.198D-01 0.488D-01 0.143D+00
 Coeff-Com:  0.335D-01-0.266D+00-0.125D+00 0.427D+00 0.767D+00
 Coeff:     -0.582D-05 0.198D-03-0.437D-03-0.225D-02-0.230D-02 0.402D-02
 Coeff:      0.124D-01 0.360D-02-0.233D-01-0.198D-01 0.488D-01 0.143D+00
 Coeff:      0.335D-01-0.266D+00-0.125D+00 0.427D+00 0.767D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=4.95D-06 DE=-9.82D-11 OVMax= 3.01D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.60D-09    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.13D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  2.98D+00  1.48D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.39D+00  1.12D+00
 E= -2905.10971556304     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10971556304     IErMin=18 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 3.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.954D-06 0.300D-05 0.238D-04 0.138D-03-0.103D-03-0.950D-03
 Coeff-Com: -0.192D-02 0.198D-02 0.321D-02-0.105D-02-0.146D-01-0.166D-01
 Coeff-Com:  0.475D-01 0.327D-01-0.349D-01-0.159D+00-0.274D-01 0.117D+01
 Coeff:     -0.954D-06 0.300D-05 0.238D-04 0.138D-03-0.103D-03-0.950D-03
 Coeff:     -0.192D-02 0.198D-02 0.321D-02-0.105D-02-0.146D-01-0.166D-01
 Coeff:      0.475D-01 0.327D-01-0.349D-01-0.159D+00-0.274D-01 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.90D-09 MaxDP=1.46D-06 DE=-4.46D-11 OVMax= 4.38D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.20D-09    CP:  9.69D-01  1.10D+00  1.09D+00  1.04D+00  1.13D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  2.98D+00  1.48D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.40D+00  1.19D+00  1.37D+00
 E= -2905.10971556303     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10971556304     IErMin=19 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 5.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.940D-06-0.409D-04 0.989D-04 0.510D-03 0.483D-03-0.116D-02
 Coeff-Com: -0.300D-02-0.330D-03 0.580D-02 0.384D-02-0.145D-01-0.347D-01
 Coeff-Com:  0.610D-02 0.658D-01 0.157D-01-0.133D+00-0.173D+00 0.316D+00
 Coeff-Com:  0.945D+00
 Coeff:      0.940D-06-0.409D-04 0.989D-04 0.510D-03 0.483D-03-0.116D-02
 Coeff:     -0.300D-02-0.330D-03 0.580D-02 0.384D-02-0.145D-01-0.347D-01
 Coeff:      0.610D-02 0.658D-01 0.157D-01-0.133D+00-0.173D+00 0.316D+00
 Coeff:      0.945D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.25D-09 MaxDP=2.71D-07 DE= 1.27D-11 OVMax= 1.50D-07

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971556     A.U. after   19 cycles
            NFock= 19  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719270842D+03 PE=-1.120384319404D+04 EE= 3.233250675002D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 02:54:22 2021, MaxMem=  4294967296 cpu:      8875.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12670942D+03


 **** Warning!!: The largest beta MO coefficient is  0.12959913D+03

 Leave Link  801 at Fri Aug  6 02:54:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 02:54:24 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 02:54:24 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 03:09:05 2021, MaxMem=  4294967296 cpu:     13996.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.76D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 1.71D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.01D-03 7.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.15D-05 7.86D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.68D-07 4.95D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.90D-09 4.85D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-11 4.56D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.95D-13 4.05D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.34D-14 6.01D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.08D-16 1.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 04:32:37 2021, MaxMem=  4294967296 cpu:     80045.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Fri Aug  6 04:32:57 2021, MaxMem=  4294967296 cpu:       309.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 04:32:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 04:42:58 2021, MaxMem=  4294967296 cpu:      9574.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17598456D+00-3.08318664D+00-9.04975397D-01
 Polarizability= 2.39523777D+02 2.13301628D+00 2.13220448D+02
                -2.55298290D+00 3.42827298D+00 1.96865415D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007873   -0.000013835   -0.000005726
      2        6          -0.000004139   -0.000002129   -0.000006374
      3        6           0.000002252    0.000001063   -0.000006876
      4        1           0.000000790    0.000006779   -0.000003069
      5        1          -0.000000019    0.000003155   -0.000009112
      6        1           0.000001475    0.000009452   -0.000007372
      7        6           0.000008685    0.000004270   -0.000004875
      8        1          -0.000015644   -0.000034431   -0.000001949
      9        1          -0.000002924    0.000009379   -0.000011092
     10        1          -0.000005268    0.000004903   -0.000016660
     11        6           0.000005746    0.000024784   -0.000021257
     12        8           0.000035410   -0.000014115   -0.000005031
     13        7          -0.000015722    0.000023758    0.000023476
     14        1           0.000001021   -0.000003093    0.000022185
     15        1          -0.000007937   -0.000003453   -0.000016722
     16       29           0.000015462    0.000071685   -0.000036372
     17        1          -0.000005260   -0.000003708    0.000005617
     18        1          -0.000007195   -0.000000611   -0.000008850
     19        1           0.000030845    0.000000441    0.000032262
     20        6          -0.000028713   -0.000023425   -0.000004009
     21        6          -0.000009748   -0.000016285    0.000004586
     22        1          -0.000005414    0.000062830    0.000005867
     23        6          -0.000034939    0.000014600   -0.000001868
     24        1          -0.000044196    0.000000292    0.000011619
     25        8          -0.000003583    0.000003827    0.000005147
     26        6           0.000012627   -0.000011030    0.000020102
     27        1           0.000013193    0.000004697    0.000006366
     28        7          -0.000070151   -0.000008272   -0.000205173
     29        6           0.000105728    0.000025554    0.000048712
     30        8           0.000038933   -0.000040153    0.000086289
     31        1           0.000002545   -0.000022971   -0.000016894
     32        1          -0.000000091    0.000007370    0.000005238
     33       17           0.000011181   -0.000036361    0.000035386
     34        1          -0.000005482    0.000005129   -0.000004987
     35        1           0.000000597   -0.000012470   -0.000014609
     36        8           0.000006166    0.000014279   -0.000006297
     37        1           0.000007512    0.000018293    0.000005789
     38        1          -0.000000234    0.000026237    0.000066357
     39        1           0.000002895   -0.000028996    0.000045989
     40        1          -0.000028531   -0.000067440   -0.000015813
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000205173 RMS     0.000031234
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 04:42:59 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000293680 RMS     0.000048312
 Search for a local minimum.
 Step number   9 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48312D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.43D-05 DEPred=-8.15D-06 R= 2.98D+00
 TightC=F SS=  1.41D+00  RLast= 1.56D-01 DXNew= 5.8511D-01 4.6688D-01
 Trust test= 2.98D+00 RLast= 1.56D-01 DXMaxT set to 4.67D-01
 ITU=  1  0  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00074   0.00134   0.00199   0.00203   0.00244
     Eigenvalues ---    0.00277   0.00308   0.00323   0.00394   0.00579
     Eigenvalues ---    0.00786   0.01033   0.01169   0.01931   0.01980
     Eigenvalues ---    0.02049   0.02373   0.03011   0.03322   0.03432
     Eigenvalues ---    0.03612   0.03808   0.03875   0.03980   0.04160
     Eigenvalues ---    0.04424   0.04499   0.04534   0.04591   0.04644
     Eigenvalues ---    0.04662   0.04696   0.04757   0.04783   0.04827
     Eigenvalues ---    0.04878   0.04907   0.04917   0.04999   0.05013
     Eigenvalues ---    0.05115   0.05278   0.05713   0.05860   0.05956
     Eigenvalues ---    0.06240   0.07290   0.08111   0.08654   0.09620
     Eigenvalues ---    0.10377   0.12601   0.12650   0.12817   0.12979
     Eigenvalues ---    0.13392   0.13586   0.13851   0.14270   0.14355
     Eigenvalues ---    0.15068   0.15263   0.15519   0.15642   0.16107
     Eigenvalues ---    0.16117   0.17008   0.17456   0.18742   0.19171
     Eigenvalues ---    0.19452   0.20100   0.20663   0.21385   0.24803
     Eigenvalues ---    0.25446   0.26483   0.27342   0.28247   0.30583
     Eigenvalues ---    0.30673   0.31165   0.31704   0.31912   0.33938
     Eigenvalues ---    0.34320   0.34827   0.34882   0.35013   0.35039
     Eigenvalues ---    0.35190   0.35231   0.35298   0.35388   0.35509
     Eigenvalues ---    0.35648   0.35745   0.35823   0.36126   0.36165
     Eigenvalues ---    0.36243   0.36344   0.38416   0.46888   0.47087
     Eigenvalues ---    0.47625   0.47924   0.48658   0.50199   0.55001
     Eigenvalues ---    0.55060   0.77374   0.81502   0.89081
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6
 RFO step:  Lambda=-1.88473695D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.2361419362D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.38268    0.41742    0.21755   -0.01765
 Iteration  1 RMS(Cart)=  0.01079147 RMS(Int)=  0.00002035
 Iteration  2 RMS(Cart)=  0.00005331 RMS(Int)=  0.00000768
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000768
 ITry= 1 IFail=0 DXMaxC= 4.34D-02 DCOld= 1.00D+10 DXMaxT= 4.67D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91611   0.00001   0.00001   0.00000   0.00001   2.91611
    R2        2.86289   0.00004   0.00002  -0.00003  -0.00001   2.86287
    R3        2.78558   0.00003   0.00011  -0.00001   0.00010   2.78568
    R4        2.05342  -0.00001   0.00001  -0.00001   0.00000   2.05343
    R5        2.88136   0.00000   0.00004   0.00000   0.00004   2.88140
    R6        2.88310   0.00002   0.00001   0.00000   0.00001   2.88311
    R7        2.05587   0.00000  -0.00001   0.00000   0.00000   2.05587
    R8        2.05254   0.00000   0.00001   0.00000   0.00000   2.05255
    R9        2.05113   0.00000  -0.00001   0.00000  -0.00001   2.05112
   R10        2.04685   0.00000   0.00001   0.00000   0.00001   2.04686
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05261   0.00000   0.00000   0.00001   0.00000   2.05261
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28079   0.00003   0.00007   0.00003   0.00011   2.28090
   R15        2.47099  -0.00001  -0.00010  -0.00005  -0.00015   2.47085
   R16        1.90524   0.00001   0.00002   0.00000   0.00002   1.90526
   R17        1.90915  -0.00001   0.00000   0.00000   0.00000   1.90916
   R18        3.82485  -0.00002  -0.00004  -0.00005  -0.00009   3.82475
   R19        3.84581  -0.00007  -0.00035  -0.00014  -0.00048   3.84533
   R20        3.90179   0.00010   0.00059   0.00040   0.00099   3.90278
   R21        4.32355  -0.00004  -0.00066   0.00030  -0.00036   4.32318
   R22        2.05112   0.00000  -0.00003   0.00000  -0.00003   2.05109
   R23        2.05183  -0.00001  -0.00001   0.00000  -0.00002   2.05182
   R24        2.05341  -0.00003  -0.00002   0.00001  -0.00001   2.05339
   R25        2.87976  -0.00001  -0.00004   0.00002  -0.00002   2.87974
   R26        2.04989   0.00001   0.00002  -0.00001   0.00001   2.04991
   R27        2.88283  -0.00001   0.00004   0.00001   0.00006   2.88288
   R28        2.90758  -0.00010   0.00007   0.00003   0.00010   2.90768
   R29        2.05473   0.00004   0.00002  -0.00002   0.00000   2.05472
   R30        2.05256   0.00003   0.00009  -0.00003   0.00006   2.05262
   R31        2.04945  -0.00001  -0.00001   0.00000  -0.00002   2.04944
   R32        2.45203   0.00001   0.00003   0.00002   0.00005   2.45208
   R33        1.81629   0.00000  -0.00002   0.00001  -0.00001   1.81628
   R34        2.78330  -0.00002   0.00012   0.00002   0.00015   2.78345
   R35        2.85169  -0.00006  -0.00004  -0.00005  -0.00008   2.85160
   R36        2.05316   0.00006  -0.00001   0.00003   0.00002   2.05318
   R37        1.90366  -0.00002   0.00008  -0.00008   0.00000   1.90366
   R38        1.90762   0.00002  -0.00006   0.00002  -0.00004   1.90758
   R39        2.29667   0.00002   0.00002  -0.00006  -0.00005   2.29663
   R40        1.81491  -0.00001   0.00000   0.00001   0.00001   1.81492
    A1        2.02285   0.00000  -0.00016   0.00007  -0.00009   2.02276
    A2        1.95999   0.00013   0.00030   0.00004   0.00034   1.96032
    A3        1.89542  -0.00003  -0.00005  -0.00004  -0.00009   1.89533
    A4        1.88110  -0.00009  -0.00008  -0.00005  -0.00013   1.88096
    A5        1.82866   0.00001   0.00003  -0.00003   0.00000   1.82866
    A6        1.86537  -0.00003  -0.00005   0.00001  -0.00004   1.86533
    A7        1.97316  -0.00004  -0.00020  -0.00002  -0.00022   1.97294
    A8        1.96870   0.00005   0.00015   0.00002   0.00017   1.96886
    A9        1.81234   0.00000   0.00009  -0.00001   0.00008   1.81242
   A10        1.94881  -0.00002  -0.00009   0.00000  -0.00009   1.94872
   A11        1.86599   0.00001  -0.00002   0.00002  -0.00001   1.86598
   A12        1.88436   0.00000   0.00010  -0.00001   0.00009   1.88445
   A13        1.94100   0.00000   0.00000   0.00000   0.00000   1.94100
   A14        1.90806   0.00000   0.00001   0.00000   0.00001   1.90807
   A15        1.95284   0.00000  -0.00001   0.00001   0.00000   1.95284
   A16        1.88217   0.00000   0.00001   0.00000   0.00001   1.88218
   A17        1.89130   0.00000   0.00000  -0.00001  -0.00001   1.89129
   A18        1.88634   0.00000   0.00000  -0.00001  -0.00001   1.88633
   A19        1.96687   0.00005   0.00019   0.00001   0.00021   1.96708
   A20        1.94302  -0.00002  -0.00006   0.00002  -0.00004   1.94298
   A21        1.91579  -0.00001  -0.00010  -0.00002  -0.00012   1.91567
   A22        1.88669  -0.00001   0.00002   0.00002   0.00003   1.88672
   A23        1.86888  -0.00002  -0.00002  -0.00002  -0.00003   1.86885
   A24        1.87905   0.00000  -0.00005  -0.00002  -0.00007   1.87899
   A25        2.14750   0.00000  -0.00003  -0.00011  -0.00014   2.14736
   A26        1.99226   0.00001   0.00007   0.00010   0.00017   1.99243
   A27        2.14267  -0.00001  -0.00004   0.00001  -0.00003   2.14264
   A28        1.90069   0.00011   0.00020  -0.00002   0.00018   1.90087
   A29        1.92295   0.00010  -0.00005   0.00008   0.00002   1.92297
   A30        1.99306  -0.00029  -0.00102   0.00008  -0.00094   1.99212
   A31        1.85504  -0.00007   0.00000  -0.00005  -0.00005   1.85500
   A32        1.91990   0.00009   0.00065  -0.00022   0.00043   1.92033
   A33        1.86717   0.00007   0.00029   0.00012   0.00041   1.86758
   A34        1.57796   0.00010   0.00101   0.00029   0.00130   1.57926
   A35        1.65950  -0.00001   0.00013   0.00021   0.00035   1.65984
   A36        1.39733   0.00001   0.00041  -0.00022   0.00020   1.39753
   A37        1.66473   0.00000   0.00082  -0.00005   0.00074   1.66546
   A38        2.77879  -0.00003  -0.00488  -0.00288  -0.00776   2.77103
   A39        1.88805  -0.00002  -0.00018   0.00006  -0.00012   1.88793
   A40        1.94411   0.00000  -0.00009   0.00001  -0.00008   1.94403
   A41        1.88613  -0.00001  -0.00005   0.00002  -0.00003   1.88610
   A42        1.95330   0.00003   0.00039  -0.00016   0.00023   1.95353
   A43        1.87439  -0.00001  -0.00006   0.00004  -0.00002   1.87437
   A44        1.91527   0.00001  -0.00002   0.00004   0.00002   1.91529
   A45        1.88434  -0.00004  -0.00008   0.00005  -0.00004   1.88431
   A46        1.88695   0.00006   0.00015  -0.00006   0.00009   1.88705
   A47        1.83901   0.00002  -0.00001   0.00006   0.00005   1.83906
   A48        1.95051   0.00002  -0.00006   0.00011   0.00005   1.95056
   A49        1.93071   0.00008   0.00018  -0.00008   0.00011   1.93082
   A50        1.96651  -0.00015  -0.00018  -0.00008  -0.00026   1.96625
   A51        1.96135  -0.00007  -0.00019   0.00007  -0.00012   1.96122
   A52        1.95793   0.00001   0.00032  -0.00013   0.00019   1.95812
   A53        1.91211   0.00001  -0.00004   0.00001  -0.00003   1.91207
   A54        1.88543   0.00002  -0.00007  -0.00001  -0.00008   1.88535
   A55        1.86571   0.00002  -0.00002   0.00003   0.00000   1.86572
   A56        1.87717   0.00001   0.00000   0.00004   0.00004   1.87721
   A57        1.93375   0.00002   0.00004  -0.00004   0.00000   1.93375
   A58        2.00557  -0.00013  -0.00044  -0.00008  -0.00053   2.00504
   A59        1.97149  -0.00001  -0.00061  -0.00022  -0.00085   1.97064
   A60        1.88642   0.00009   0.00017   0.00012   0.00030   1.88672
   A61        1.87745   0.00007   0.00040  -0.00013   0.00029   1.87774
   A62        1.88360   0.00003   0.00047   0.00006   0.00053   1.88413
   A63        1.82941  -0.00004   0.00011   0.00030   0.00041   1.82982
   A64        1.98739  -0.00002   0.00032   0.00006   0.00043   1.98783
   A65        1.89753   0.00003   0.00022  -0.00011   0.00009   1.89763
   A66        1.85169  -0.00002  -0.00108   0.00050  -0.00061   1.85108
   A67        1.93436  -0.00005  -0.00012   0.00000  -0.00013   1.93423
   A68        1.93417   0.00003   0.00005  -0.00011  -0.00005   1.93411
   A69        1.85204   0.00004   0.00060  -0.00035   0.00024   1.85228
   A70        2.00337   0.00000  -0.00027   0.00004  -0.00024   2.00313
   A71        2.14161   0.00003  -0.00005  -0.00001  -0.00006   2.14155
   A72        2.13782  -0.00004   0.00034  -0.00004   0.00032   2.13814
   A73        2.00463  -0.00002  -0.00028  -0.00004  -0.00030   2.00433
   A74        1.91944  -0.00002  -0.00004   0.00004   0.00000   1.91943
   A75        2.97529   0.00010   0.00142   0.00007   0.00151   2.97680
   A76        3.06430  -0.00024  -0.00626  -0.00053  -0.00679   3.05751
    D1       -1.35672   0.00000  -0.00068   0.00039  -0.00029  -1.35701
    D2        0.87517  -0.00002  -0.00086   0.00039  -0.00046   0.87471
    D3        2.91065   0.00000  -0.00062   0.00039  -0.00023   2.91043
    D4        2.75400   0.00001  -0.00070   0.00037  -0.00033   2.75367
    D5       -1.29730  -0.00001  -0.00087   0.00037  -0.00050  -1.29780
    D6        0.73818   0.00001  -0.00063   0.00037  -0.00026   0.73792
    D7        0.69492  -0.00001  -0.00078   0.00036  -0.00042   0.69451
    D8        2.92681  -0.00003  -0.00095   0.00037  -0.00059   2.92623
    D9       -1.32089  -0.00001  -0.00071   0.00036  -0.00035  -1.32124
   D10       -2.38018  -0.00004   0.00033   0.00010   0.00043  -2.37975
   D11        0.80205  -0.00003   0.00032   0.00009   0.00041   0.80246
   D12       -0.16754   0.00006   0.00055   0.00016   0.00070  -0.16684
   D13        3.01469   0.00007   0.00053   0.00016   0.00068   3.01537
   D14        1.81465   0.00000   0.00047   0.00013   0.00060   1.81525
   D15       -1.28630   0.00001   0.00045   0.00013   0.00058  -1.28573
   D16       -1.38541  -0.00002   0.00230  -0.00096   0.00134  -1.38407
   D17        0.64279   0.00002   0.00239  -0.00098   0.00140   0.64419
   D18        2.74437  -0.00002   0.00203  -0.00072   0.00131   2.74568
   D19        2.64889  -0.00004   0.00236  -0.00104   0.00131   2.65020
   D20       -1.60610  -0.00001   0.00244  -0.00107   0.00138  -1.60472
   D21        0.49548  -0.00004   0.00208  -0.00080   0.00128   0.49677
   D22        0.69137   0.00000   0.00238  -0.00099   0.00140   0.69277
   D23        2.71957   0.00003   0.00247  -0.00101   0.00146   2.72103
   D24       -1.46203   0.00000   0.00211  -0.00074   0.00137  -1.46067
   D25       -0.90292   0.00001  -0.00039   0.00009  -0.00029  -0.90322
   D26       -2.97933   0.00001  -0.00040   0.00009  -0.00031  -2.97964
   D27        1.21488   0.00001  -0.00039   0.00009  -0.00031   1.21457
   D28        3.13804  -0.00001  -0.00034   0.00008  -0.00026   3.13778
   D29        1.06163  -0.00001  -0.00035   0.00007  -0.00028   1.06135
   D30       -1.02735  -0.00001  -0.00035   0.00007  -0.00027  -1.02762
   D31        1.08062   0.00000  -0.00039   0.00008  -0.00032   1.08031
   D32       -0.99578   0.00000  -0.00041   0.00007  -0.00034  -0.99612
   D33       -3.08476  -0.00001  -0.00040   0.00007  -0.00033  -3.08509
   D34        0.92063   0.00003   0.00058   0.00040   0.00098   0.92161
   D35       -1.20258   0.00001   0.00047   0.00035   0.00081  -1.20177
   D36        3.00185   0.00003   0.00062   0.00037   0.00099   3.00284
   D37       -3.11795   0.00000   0.00035   0.00039   0.00074  -3.11721
   D38        1.04202  -0.00001   0.00023   0.00034   0.00057   1.04259
   D39       -1.03674   0.00000   0.00039   0.00037   0.00075  -1.03598
   D40       -1.07160   0.00000   0.00033   0.00041   0.00074  -1.07086
   D41        3.08837  -0.00001   0.00022   0.00035   0.00057   3.08894
   D42        1.00962   0.00000   0.00037   0.00038   0.00075   1.01037
   D43        3.09592  -0.00001  -0.00014   0.00000  -0.00013   3.09579
   D44       -0.00516   0.00000  -0.00015   0.00001  -0.00015  -0.00530
   D45       -2.12953   0.00000  -0.00490  -0.00112  -0.00602  -2.13554
   D46        1.36241   0.00001  -0.00015   0.00174   0.00158   1.36398
   D47        2.01067   0.00000  -0.00492  -0.00098  -0.00591   2.00477
   D48       -0.78058   0.00001  -0.00017   0.00188   0.00169  -0.77889
   D49        0.00290  -0.00001  -0.00541  -0.00088  -0.00629  -0.00339
   D50       -2.78835   0.00000  -0.00066   0.00198   0.00131  -2.78705
   D51       -2.24367  -0.00002   0.00123  -0.00266  -0.00143  -2.24510
   D52        1.86620  -0.00005  -0.00094  -0.00292  -0.00384   1.86235
   D53       -0.15820  -0.00004  -0.00018  -0.00262  -0.00282  -0.16102
   D54        1.83065   0.00004   0.00154  -0.00253  -0.00098   1.82967
   D55       -0.34267   0.00001  -0.00063  -0.00278  -0.00339  -0.34606
   D56       -2.36707   0.00002   0.00013  -0.00249  -0.00237  -2.36943
   D57       -0.16280  -0.00003  -0.00016  -0.00252  -0.00269  -0.16548
   D58       -2.33611  -0.00006  -0.00234  -0.00278  -0.00510  -2.34121
   D59        1.92268  -0.00005  -0.00157  -0.00248  -0.00408   1.91860
   D60       -0.16920  -0.00001   0.00550  -0.00168   0.00381  -0.16539
   D61       -2.33504   0.00005   0.00526  -0.00164   0.00360  -2.33145
   D62        1.96278   0.00001   0.00501  -0.00143   0.00359   1.96637
   D63        2.61509  -0.00005   0.00019  -0.00461  -0.00443   2.61066
   D64        0.44925   0.00002  -0.00005  -0.00457  -0.00464   0.44461
   D65       -1.53611  -0.00003  -0.00030  -0.00436  -0.00465  -1.54076
   D66       -3.10755  -0.00022  -0.00979   0.00124  -0.00855  -3.11610
   D67        0.11133   0.00002  -0.00352   0.00177  -0.00175   0.10958
   D68       -1.26495  -0.00001  -0.01017   0.00050  -0.00969  -1.27464
   D69       -1.03912   0.00001  -0.00065   0.00092   0.00027  -1.03885
   D70       -3.11207  -0.00006  -0.00075   0.00090   0.00014  -3.11193
   D71        0.96477   0.00005  -0.00061   0.00098   0.00037   0.96513
   D72        3.12792   0.00001  -0.00062   0.00094   0.00032   3.12824
   D73        1.05497  -0.00005  -0.00072   0.00092   0.00020   1.05517
   D74       -1.15138   0.00006  -0.00059   0.00101   0.00042  -1.15096
   D75        1.04882   0.00000  -0.00078   0.00097   0.00019   1.04901
   D76       -1.02414  -0.00006  -0.00088   0.00095   0.00007  -1.02407
   D77        3.05270   0.00005  -0.00074   0.00103   0.00029   3.05299
   D78       -3.11648   0.00000   0.00141  -0.00002   0.00139  -3.11509
   D79        1.03817   0.00002   0.00141   0.00003   0.00144   1.03961
   D80       -1.04524  -0.00001   0.00123   0.00006   0.00129  -1.04395
   D81       -1.04507   0.00000   0.00136   0.00007   0.00143  -1.04364
   D82        3.10958   0.00002   0.00137   0.00012   0.00148   3.11106
   D83        1.02616  -0.00001   0.00119   0.00015   0.00134   1.02750
   D84        1.14161   0.00001   0.00142  -0.00001   0.00141   1.14302
   D85       -0.98693   0.00003   0.00142   0.00004   0.00146  -0.98546
   D86       -3.07034   0.00001   0.00125   0.00007   0.00132  -3.06903
   D87        3.13920   0.00005   0.00327  -0.00087   0.00239   3.14159
   D88       -0.98097   0.00003   0.00293  -0.00131   0.00163  -0.97934
   D89        1.03488   0.00003   0.00283  -0.00099   0.00183   1.03671
   D90        1.10702   0.00004   0.00328  -0.00093   0.00235   1.10937
   D91       -3.01315   0.00003   0.00294  -0.00136   0.00159  -3.01156
   D92       -0.99730   0.00002   0.00284  -0.00105   0.00179  -0.99551
   D93       -1.09039   0.00006   0.00335  -0.00095   0.00239  -1.08799
   D94        1.07263   0.00004   0.00301  -0.00138   0.00164   1.07427
   D95        3.08848   0.00004   0.00291  -0.00107   0.00184   3.09032
   D96        3.10068   0.00004   0.00125   0.00006   0.00132   3.10199
   D97       -0.01150  -0.00001   0.00053  -0.00002   0.00051  -0.01099
   D98        2.40406  -0.00004  -0.00713   0.00094  -0.00618   2.39788
   D99       -1.73328  -0.00006  -0.00669   0.00085  -0.00584  -1.73912
   D100       0.31821  -0.00003  -0.00599   0.00034  -0.00566   0.31255
   D101       0.19205   0.00002  -0.00631   0.00141  -0.00489   0.18715
   D102       2.33790   0.00000  -0.00587   0.00131  -0.00455   2.33335
   D103      -1.89380   0.00003  -0.00517   0.00080  -0.00437  -1.89817
   D104      -1.77325   0.00001  -0.00685   0.00110  -0.00576  -1.77901
   D105       0.37260  -0.00001  -0.00642   0.00100  -0.00541   0.36719
   D106       2.42409   0.00002  -0.00572   0.00049  -0.00523   2.41885
   D107       0.82993   0.00007   0.00373   0.00040   0.00413   0.83406
   D108      -2.34101   0.00012   0.00444   0.00048   0.00493  -2.33608
   D109       3.06179  -0.00005   0.00301   0.00003   0.00304   3.06484
   D110      -0.10915   0.00000   0.00372   0.00011   0.00384  -0.10531
   D111      -1.21974   0.00000   0.00378   0.00019   0.00397  -1.21577
   D112       1.89251   0.00005   0.00449   0.00027   0.00476   1.89727
   D113       3.08080   0.00004   0.00153  -0.00144   0.00009   3.08089
   D114      -0.02913  -0.00002   0.00077  -0.00153  -0.00076  -0.02989
         Item               Value     Threshold  Converged?
 Maximum Force            0.000294     0.000450     YES
 RMS     Force            0.000048     0.000300     YES
 Maximum Displacement     0.043373     0.001800     NO 
 RMS     Displacement     0.010798     0.001200     NO 
 Predicted change in Energy=-5.081081D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 04:42:59 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.699620    0.216273    0.090385
      2          6           0       -3.899766   -0.698055    0.414322
      3          6           0       -5.146027   -0.356122   -0.394900
      4          1           0       -5.386400    0.700367   -0.318766
      5          1           0       -5.990503   -0.917984   -0.008533
      6          1           0       -5.028007   -0.604586   -1.442541
      7          6           0       -3.555913   -2.181399    0.318737
      8          1           0       -2.683589   -2.448700    0.909263
      9          1           0       -3.371318   -2.478611   -0.709567
     10          1           0       -4.385187   -2.774690    0.688923
     11          6           0       -1.959241   -0.094068   -1.194393
     12          8           0       -0.754886   -0.106245   -1.273302
     13          7           0       -1.710471    0.249757    1.182853
     14          1           0       -2.040985    0.872058    1.903968
     15          1           0       -1.631971   -0.662427    1.609967
     16         29           0        0.149975    0.791880    0.598641
     17          1           0        4.558048   -1.382966    0.117211
     18          1           0        5.451319    0.909360   -0.126729
     19          1           0        4.438808    1.171539   -1.541487
     20          6           0        4.946573    0.414056   -0.950629
     21          6           0        3.984656   -0.656596   -0.449960
     22          1           0        2.725985   -0.714856   -2.234480
     23          6           0        3.301524   -1.386616   -1.602228
     24          1           0        2.636995   -2.172016   -1.253840
     25          8           0        2.767387   -2.126678    1.681088
     26          6           0        2.980757   -0.058186    0.550848
     27          1           0        5.701620   -0.039096   -1.584086
     28          7           0        2.084002    0.967382   -0.009139
     29          6           0        2.119031   -1.103943    1.214858
     30          8           0        0.915473   -0.981156    1.330524
     31          1           0        2.170061   -2.737690    2.121139
     32          1           0        4.051563   -1.849217   -2.234381
     33         17           0       -0.315451    3.029011    0.487601
     34          1           0       -4.125836   -0.472230    1.454255
     35          1           0       -3.062779    1.232392   -0.037582
     36          8           0       -2.737963   -0.301070   -2.224120
     37          1           0       -2.208308   -0.451114   -3.011109
     38          1           0        3.542876    0.395502    1.362426
     39          1           0        2.411765    1.892421    0.218174
     40          1           0        2.065686    0.916203   -1.017124
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543140   0.000000
     3  C    2.558915   1.524770   0.000000
     4  H    2.760533   2.168659   1.086161   0.000000
     5  H    3.482274   2.144377   1.085407   1.755062   0.000000
     6  H    2.906039   2.174765   1.083150   1.759039   1.755276
     7  C    2.556211   1.525674   2.523762   3.472991   2.762345
     8  H    2.787992   2.188335   3.484727   4.327802   3.757808
     9  H    2.890242   2.170889   2.784522   3.784069   3.128439
    10  H    3.485003   2.150222   2.757358   3.754183   2.551635
    11  C    1.514968   2.591988   3.295977   3.625365   4.282076
    12  O    2.397009   3.617815   4.485103   4.797154   5.447040
    13  N    1.474117   2.506392   3.828764   3.996294   4.593657
    14  H    2.037875   2.852958   4.053949   4.020178   4.739261
    15  H    2.054536   2.563929   4.057327   4.435421   4.656356
    16  Cu   2.951243   4.319060   5.509325   5.612616   6.402949
    17  H    7.431825   8.490700   9.771680  10.169680  10.559542
    18  H    8.183234   9.503648  10.676006  10.841435  11.587426
    19  H    7.384626   8.766550   9.773304   9.912203  10.746468
    20  C    7.719267   9.019844  10.137187  10.356232  11.058096
    21  C    6.762649   7.931760   9.135791   9.469702   9.988342
    22  H    5.975717   7.135616   8.092053   8.454798   8.998514
    23  C    6.438006   7.509938   8.595386   9.026782   9.439345
    24  H    5.999193   6.905401   8.038076   8.573203   8.806651
    25  O    6.156941   6.935171   8.370586   8.858659   9.000910
    26  C    5.705614   6.911561   8.187052   8.446357   9.029710
    27  H    8.570292   9.829267  10.917239  11.184455  11.830492
    28  N    4.843253   6.225631   7.360284   7.481582   8.291696
    29  C    5.121211   6.085353   7.478744   7.870135   8.203402
    30  O    4.005081   4.909796   6.333209   6.727650   7.034882
    31  H    6.046788   6.626925   8.094903   8.652946   8.627956
    32  H    7.432984   8.459576   9.497824   9.962183  10.327859
    33  Cl   3.708577   5.171432   5.964260   5.638026   6.930450
    34  H    2.090040   1.087918   2.115100   2.471358   2.411520
    35  H    1.086627   2.152067   2.644045   2.400277   3.632702
    36  O    2.371930   2.910114   3.024541   3.412839   3.983519
    37  H    3.210305   3.828262   3.934942   4.321445   4.851642
    38  H    6.373301   7.582064   8.896638   9.091278   9.720601
    39  H    5.380712   6.825282   7.908984   7.907002   8.862724
    40  H    4.942127   6.343618   7.349474   7.487849   8.323682
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784870   0.000000
     8  H    3.798425   1.086793   0.000000
     9  H    2.606499   1.086195   1.759112   0.000000
    10  H    3.108973   1.084771   1.746498   1.752532   0.000000
    11  C    3.120823   3.032470   3.239496   2.813372   4.076497
    12  O    4.305410   3.832311   3.737723   3.576540   4.914267
    13  N    4.316091   3.172203   2.881576   3.712635   4.067598
    14  H    4.722489   3.759197   3.525594   4.452789   4.502265
    15  H    4.566641   2.770578   2.188072   3.421124   3.590289
    16  Cu   5.738296   4.759448   4.315893   4.980665   5.770292
    17  H    9.743262   8.155640   7.362366   8.047288   9.068914
    18  H   10.669568   9.533177   8.861522   9.468737  10.535387
    19  H    9.632497   8.866691   8.357084   8.661049   9.920199
    20  C   10.038519   8.979975   8.359063   8.809821   9.996899
    21  C    9.067305   7.731501   7.037373   7.582710   8.708482
    22  H    7.795109   6.937717   6.492521   6.527887   7.959773
    23  C    8.367685   7.165628   6.577019   6.820273   8.140126
    24  H    7.825899   6.389460   5.750146   6.040700   7.310854
    25  O    8.534752   6.468626   5.514757   6.597181   7.250078
    26  C    8.271182   6.876770   6.158558   6.913463   7.852108
    27  H   10.745451   9.690827   9.073848   9.435795  10.695501
    28  N    7.423368   6.467686   5.936581   6.490453   7.506051
    29  C    7.641419   5.845420   4.996690   5.978048   6.735938
    30  O    6.569372   4.738944   3.909526   4.978044   5.632532
    31  H    8.310363   6.028673   5.010995   6.227913   6.709984
    32  H    9.198625   8.031342   7.456818   7.603970   8.976690
    33  Cl   6.255931   6.138199   5.982575   6.411353   7.091279
    34  H    3.036916   2.129664   2.506696   3.045815   2.440148
    35  H    3.034884   3.467581   3.819783   3.783954   4.281739
    36  O    2.438707   3.266620   3.799126   2.727030   4.161486
    37  H    3.230273   3.987205   4.425557   3.280310   4.881399
    38  H    9.073482   7.623813   6.860300   7.769155   8.564924
    39  H    8.021424   7.226293   6.729456   7.308261   8.258456
    40  H    7.267342   6.556069   6.130999   6.417193   7.625422
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206999   0.000000
    13  N    2.414829   2.659432   0.000000
    14  H    3.246524   3.564571   1.008218   0.000000
    15  H    2.880030   3.064614   1.010282   1.615046   0.000000
    16  Cu   2.906659   2.264856   2.023972   2.551590   2.512593
    17  H    6.771751   5.638333   6.564732   7.198948   6.408106
    18  H    7.554017   6.392422   7.310357   7.762715   7.460538
    19  H    6.531253   5.355288   6.788619   7.344968   7.081628
    20  C    6.928771   5.734236   6.992494   7.562040   7.140918
    21  C    6.016688   4.841904   5.993499   6.647263   5.982461
    22  H    4.839267   3.662067   5.682499   6.509151   5.811567
    23  C    5.432555   4.266380   5.962758   6.777714   5.931443
    24  H    5.044480   3.971478   5.541021   6.412615   5.357641
    25  O    5.894141   5.021650   5.093810   5.671202   4.637180
    26  C    5.239344   4.157506   4.743615   5.283387   4.771174
    27  H    7.670963   6.464330   7.916975   8.540764   8.023221
    28  N    4.345033   3.287866   4.041516   4.548030   4.368780
    29  C    4.843205   3.930106   4.061849   4.656735   3.797507
    30  O    3.927608   3.214883   2.903883   3.536083   2.582469
    31  H    5.918836   5.196349   4.986357   5.550707   4.361589
    32  H    6.347589   5.202266   7.020272   7.851777   6.963479
    33  Cl   3.909575   3.622667   3.186489   3.104192   4.076720
    34  H    3.442742   4.351645   2.535529   2.521102   2.505949
    35  H    2.077380   2.940294   2.069727   2.223402   2.889977
    36  O    1.307515   2.207851   3.600919   4.347772   4.006747
    37  H    1.868147   2.291581   4.281165   5.092814   4.661669
    38  H    6.086895   5.066515   5.258436   5.630264   5.287678
    39  H    5.004716   4.030738   4.541122   4.869294   4.981580
    40  H    4.153566   3.011088   4.420794   5.039789   4.802744
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.938911   0.000000
    18  H    5.352029   2.472286   0.000000
    19  H    4.808158   3.048113   1.759391   0.000000
    20  C    5.054734   2.126152   1.085774   1.086609   0.000000
    21  C    4.231126   1.085392   2.169745   2.177100   1.523893
    22  H    4.114931   3.055041   3.808955   2.640547   2.802450
    23  C    4.418363   2.129634   3.474223   2.800226   2.524518
    24  H    4.289713   2.488539   4.322694   3.809020   3.480497
    25  O    4.067004   2.491041   4.437254   4.904781   4.257947
    26  C    2.956049   2.104977   2.738418   2.831254   2.518308
    27  H    6.022922   2.451154   1.756732   1.749899   1.084763
    28  N    2.034860   3.414821   3.369870   2.816893   3.063802
    29  C    2.801973   2.689142   4.117935   4.261059   3.871518
    30  O    2.065260   3.860302   5.125577   5.029556   4.837359
    31  H    4.342421   3.399042   5.396345   5.817570   5.203680
    32  H    5.497617   2.450287   3.743162   3.123305   2.751630
    33  Cl   2.287729   6.584354   6.174622   5.492757   6.049412
    34  H    4.540111   8.833287   9.804601   9.221148   9.427490
    35  H    3.304636   8.058602   8.520691   7.651094   8.102657
    36  O    4.183623   7.738482   8.539820   7.358030   7.822101
    37  H    4.487407   7.512543   8.297013   6.998353   7.495759
    38  H    3.500324   2.396681   2.474629   3.136501   2.705722
    39  H    2.543942   3.917254   3.213138   2.779384   3.158625
    40  H    2.509204   3.575578   3.500766   2.443739   2.925078
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184528   0.000000
    23  C    1.525556   1.087313   0.000000
    24  H    2.181494   1.758661   1.086198   0.000000
    25  O    2.860813   4.162527   3.407809   2.938173   0.000000
    26  C    1.538676   2.873009   2.550168   2.800598   2.366776
    27  H    2.148375   3.119947   2.752563   3.748378   4.860976
    28  N    2.538526   2.862553   3.092183   3.422119   3.591252
    29  C    2.540137   3.523878   3.068252   2.739259   1.297584
    30  O    3.563053   4.007259   3.802456   3.325766   2.205607
    31  H    3.772832   4.834494   4.119354   3.453766   0.961135
    32  H    2.147319   1.744686   1.084516   1.751189   4.130011
    33  Cl   5.740526   5.538646   6.078458   6.228984   6.124494
    34  H    8.333073   7.785441   8.083555   7.480570   7.092614
    35  H    7.307850   6.490603   7.057739   6.749570   6.944639
    36  O    6.961871   5.479603   6.167702   5.773391   6.992308
    37  H    6.704812   5.001995   5.763536   5.433825   7.041432
    38  H    2.141687   3.852005   3.467473   3.775926   2.657879
    39  H    3.068856   3.593347   3.854558   4.328649   4.291823
    40  H    2.545155   2.139697   2.678174   3.149527   4.126967
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458526   0.000000
    28  N    1.472937   4.071931   0.000000
    29  C    1.509003   4.669361   2.406197   0.000000
    30  O    2.392732   5.682397   2.637604   1.215322   0.000000
    31  H    3.209796   5.786451   4.274699   1.868978   2.298799
    32  H    3.480218   2.534189   4.093437   4.023352   4.826710
    33  Cl   4.516610   7.064723   3.202255   4.851486   4.278683
    34  H    7.175739  10.295534   6.540343   6.281300   5.068442
    35  H    6.207751   8.990164   5.153677   5.820500   4.753735
    36  O    6.361069   8.467871   5.455864   6.005128   5.142529
    37  H    6.306213   8.048175   5.426589   6.083653   5.374823
    38  H    1.086495   3.678448   2.082440   2.073028   2.966387
    39  H    2.058954   4.219247   1.007372   3.171320   3.425443
    40  H    2.060418   3.801849   1.009450   3.010910   3.230234
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.827006   0.000000
    33  Cl   6.488533   7.090635   0.000000
    34  H    6.724237   9.075901   5.264233   0.000000
    35  H    6.914061   8.058294   3.324375   2.502280   0.000000
    36  O    6.993361   6.963800   4.930664   3.935217   2.690347
    37  H    7.123097   6.460958   5.285371   4.859716   3.522241
    38  H    3.503878   4.270193   4.752618   7.718195   6.804050
    39  H    5.011749   4.764852   2.966839   7.061140   5.520116
    40  H    4.817730   3.615656   3.521075   6.809582   5.230740
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960416   0.000000
    38  H    7.266187   7.274660   0.000000
    39  H    6.107037   6.104547   2.197611   0.000000
    40  H    5.100356   4.910453   2.848768   1.612059   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.25D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.718436    0.169133   -0.069029
      2          6           0        3.908456   -0.724419   -0.477314
      3          6           0        5.173940   -0.435176    0.322569
      4          1           0        5.415169    0.623745    0.307130
      5          1           0        6.007838   -0.972660   -0.117697
      6          1           0        5.079524   -0.748620    1.355067
      7          6           0        3.563143   -2.210464   -0.466774
      8          1           0        2.676735   -2.439320   -1.052458
      9          1           0        3.401599   -2.571277    0.544926
     10          1           0        4.382137   -2.780312   -0.892508
     11          6           0        2.007148   -0.220239    1.210653
     12          8           0        0.804910   -0.236027    1.316582
     13          7           0        1.704403    0.272027   -1.134005
     14          1           0        2.019747    0.937899   -1.822246
     15          1           0        1.613744   -0.611539   -1.615420
     16         29           0       -0.140671    0.778525   -0.473986
     17          1           0       -4.541947   -1.417416   -0.027384
     18          1           0       -5.423530    0.856106    0.380181
     19          1           0       -4.377946    1.028091    1.784685
     20          6           0       -4.901143    0.309641    1.159535
     21          6           0       -3.953766   -0.728605    0.570662
     22          1           0       -2.654360   -0.899850    2.318340
     23          6           0       -3.246052   -1.530080    1.658825
     24          1           0       -2.591741   -2.292846    1.246645
     25          8           0       -2.789781   -2.063692   -1.675876
     26          6           0       -2.971740   -0.069795   -0.413776
     27          1           0       -5.642503   -0.181466    1.780754
     28          7           0       -2.059690    0.917725    0.188316
     29          6           0       -2.128237   -1.072859   -1.161743
     30          8           0       -0.927365   -0.944376   -1.297407
     31          1           0       -2.204331   -2.646600   -2.167044
     32          1           0       -3.982458   -2.030540    2.278035
     33         17           0        0.332866    3.003808   -0.234020
     34          1           0        4.111015   -0.434170   -1.506047
     35          1           0        3.087029    1.174852    0.113801
     36          8           0        2.808922   -0.492153    2.207056
     37          1           0        2.297209   -0.690603    2.995196
     38          1           0       -3.551305    0.434427   -1.182109
     39          1           0       -2.390271    1.855537    0.026999
     40          1           0       -2.018225    0.803514    1.190426
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5179939      0.1928924      0.1750862
 Leave Link  202 at Fri Aug  6 04:42:59 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.1018196455 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.35D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     186
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    371.024 Ang**2
 GePol: Cavity volume                                =    401.612 Ang**3
 Leave Link  301 at Fri Aug  6 04:42:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 04:43:00 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 04:43:01 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003680   -0.000337    0.000102 Ang=  -0.42 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76174491251    
 Leave Link  401 at Fri Aug  6 04:43:09 2021, MaxMem=  4294967296 cpu:       130.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2760.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.86D-15 for   2324    823.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for    129.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.00D-09 for   2682   1967.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.35D-14 for    129.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.30D-14 for   1710    143.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for   2551.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.97D-16 for   2709    679.
 E= -2905.10943517569    
 DIIS: error= 3.49D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10943517569     IErMin= 1 ErrMin= 3.49D-04
 ErrMax= 3.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-04 BMatP= 7.75D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=4.84D-04 MaxDP=8.15D-02              OVMax= 3.03D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.58D-04    CP:  1.01D+00
 E= -2905.10970198172     Delta-E=       -0.000266806027 Rises=F Damp=F
 DIIS: error= 5.07D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10970198172     IErMin= 2 ErrMin= 5.07D-05
 ErrMax= 5.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 7.75D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-01 0.108D+01
 Coeff:     -0.755D-01 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=7.06D-03 DE=-2.67D-04 OVMax= 7.04D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.15D-05    CP:  1.01D+00  1.08D+00
 E= -2905.10970928545     Delta-E=       -0.000007303732 Rises=F Damp=F
 DIIS: error= 4.30D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10970928545     IErMin= 3 ErrMin= 4.30D-05
 ErrMax= 4.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-01 0.501D+00 0.553D+00
 Coeff:     -0.540D-01 0.501D+00 0.553D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=3.57D-03 DE=-7.30D-06 OVMax= 2.64D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  1.01D+00  1.09D+00  9.36D-01
 E= -2905.10971154168     Delta-E=       -0.000002256229 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971154168     IErMin= 4 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 1.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-02-0.296D-01 0.140D+00 0.893D+00
 Coeff:     -0.281D-02-0.296D-01 0.140D+00 0.893D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.54D-06 MaxDP=5.22D-04 DE=-2.26D-06 OVMax= 1.12D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  1.01D+00  1.09D+00  1.03D+00  9.42D-01
 E= -2905.10971173824     Delta-E=       -0.000000196565 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971173824     IErMin= 5 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 6.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-02-0.511D-01 0.311D-01 0.458D+00 0.560D+00
 Coeff:      0.237D-02-0.511D-01 0.311D-01 0.458D+00 0.560D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=2.17D-04 DE=-1.97D-07 OVMax= 6.51D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.08D-07    CP:  1.01D+00  1.09D+00  1.04D+00  9.67D-01  9.39D-01
 E= -2905.10971179485     Delta-E=       -0.000000056613 Rises=F Damp=F
 DIIS: error= 8.88D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971179485     IErMin= 6 ErrMin= 8.88D-06
 ErrMax= 8.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-02-0.141D-01-0.103D-01 0.275D-01 0.203D+00 0.793D+00
 Coeff:      0.126D-02-0.141D-01-0.103D-01 0.275D-01 0.203D+00 0.793D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.75D-07 MaxDP=1.80D-04 DE=-5.66D-08 OVMax= 8.36D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.31D-07    CP:  1.01D+00  1.09D+00  1.04D+00  9.76D-01  1.04D+00
                    CP:  1.33D+00
 E= -2905.10971183084     Delta-E=       -0.000000035985 Rises=F Damp=F
 DIIS: error= 7.87D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971183084     IErMin= 7 ErrMin= 7.87D-06
 ErrMax= 7.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 3.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-03 0.143D-01-0.167D-01-0.170D+00-0.129D+00 0.343D+00
 Coeff-Com:  0.959D+00
 Coeff:     -0.389D-03 0.143D-01-0.167D-01-0.170D+00-0.129D+00 0.343D+00
 Coeff:      0.959D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.52D-07 MaxDP=1.63D-04 DE=-3.60D-08 OVMax= 1.15D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  1.01D+00  1.09D+00  1.04D+00  9.74D-01  1.18D+00
                    CP:  1.75D+00  1.78D+00
 E= -2905.10971187071     Delta-E=       -0.000000039876 Rises=F Damp=F
 DIIS: error= 6.91D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971187071     IErMin= 8 ErrMin= 6.91D-06
 ErrMax= 6.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 2.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.914D-03 0.151D-01-0.162D-02-0.954D-01-0.184D+00-0.313D+00
 Coeff-Com:  0.475D+00 0.110D+01
 Coeff:     -0.914D-03 0.151D-01-0.162D-02-0.954D-01-0.184D+00-0.313D+00
 Coeff:      0.475D+00 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=2.64D-04 DE=-3.99D-08 OVMax= 1.48D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.31D-07    CP:  1.01D+00  1.09D+00  1.04D+00  9.76D-01  1.34D+00
                    CP:  2.26D+00  2.86D+00  2.02D+00
 E= -2905.10971191305     Delta-E=       -0.000000042333 Rises=F Damp=F
 DIIS: error= 5.43D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971191305     IErMin= 9 ErrMin= 5.43D-06
 ErrMax= 5.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.710D-04-0.958D-02 0.215D-01 0.174D+00 0.554D-01-0.676D+00
 Coeff-Com: -0.106D+01 0.781D+00 0.171D+01
 Coeff:     -0.710D-04-0.958D-02 0.215D-01 0.174D+00 0.554D-01-0.676D+00
 Coeff:     -0.106D+01 0.781D+00 0.171D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=3.96D-04 DE=-4.23D-08 OVMax= 3.10D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.01D+00  1.09D+00  1.03D+00  9.87D-01  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2905.10971197018     Delta-E=       -0.000000057136 Rises=F Damp=F
 DIIS: error= 2.58D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971197018     IErMin=10 ErrMin= 2.58D-06
 ErrMax= 2.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-03-0.126D-01 0.661D-02 0.107D+00 0.127D+00-0.487D-03
 Coeff-Com: -0.588D+00-0.454D+00 0.476D+00 0.134D+01
 Coeff:      0.558D-03-0.126D-01 0.661D-02 0.107D+00 0.127D+00-0.487D-03
 Coeff:     -0.588D+00-0.454D+00 0.476D+00 0.134D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=3.20D-04 DE=-5.71D-08 OVMax= 2.29D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.90D-07    CP:  1.01D+00  1.09D+00  1.03D+00  1.00D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
 E= -2905.10971198609     Delta-E=       -0.000000015910 Rises=F Damp=F
 DIIS: error= 5.19D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971198609     IErMin=11 ErrMin= 5.19D-07
 ErrMax= 5.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.131D-02-0.148D-02-0.158D-02 0.190D-01 0.890D-01
 Coeff-Com:  0.272D-01-0.205D+00-0.128D+00 0.270D+00 0.931D+00
 Coeff:      0.124D-03-0.131D-02-0.148D-02-0.158D-02 0.190D-01 0.890D-01
 Coeff:      0.272D-01-0.205D+00-0.128D+00 0.270D+00 0.931D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=3.40D-05 DE=-1.59D-08 OVMax= 3.61D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.36D-08    CP:  1.01D+00  1.09D+00  1.02D+00  9.98D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.16D+00
 E= -2905.10971198668     Delta-E=       -0.000000000590 Rises=F Damp=F
 DIIS: error= 4.37D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10971198668     IErMin=12 ErrMin= 4.37D-07
 ErrMax= 4.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-11 BMatP= 2.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-04 0.133D-02-0.154D-02-0.160D-01-0.112D-01 0.382D-01
 Coeff-Com:  0.877D-01-0.761D-02-0.123D+00-0.823D-01 0.359D+00 0.756D+00
 Coeff:     -0.335D-04 0.133D-02-0.154D-02-0.160D-01-0.112D-01 0.382D-01
 Coeff:      0.877D-01-0.761D-02-0.123D+00-0.823D-01 0.359D+00 0.756D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.18D-08 MaxDP=5.76D-06 DE=-5.90D-10 OVMax= 7.23D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.15D-08    CP:  1.01D+00  1.09D+00  1.02D+00  9.99D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.17D+00  1.06D+00
 E= -2905.10971198666     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 4.14D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10971198668     IErMin=13 ErrMin= 4.14D-07
 ErrMax= 4.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 7.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-04 0.460D-03-0.124D-03-0.297D-02-0.519D-02-0.410D-02
 Coeff-Com:  0.950D-02 0.305D-01-0.666D-02-0.505D-01-0.607D-01 0.127D+00
 Coeff-Com:  0.963D+00
 Coeff:     -0.249D-04 0.460D-03-0.124D-03-0.297D-02-0.519D-02-0.410D-02
 Coeff:      0.950D-02 0.305D-01-0.666D-02-0.505D-01-0.607D-01 0.127D+00
 Coeff:      0.963D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=2.01D-06 DE= 2.27D-11 OVMax= 2.78D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.01D+00  1.09D+00  1.02D+00  9.99D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.19D+00  1.09D+00  1.14D+00
 E= -2905.10971198682     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10971198682     IErMin=14 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 2.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-04-0.675D-03 0.873D-03 0.876D-02 0.543D-02-0.238D-01
 Coeff-Com: -0.500D-01 0.120D-01 0.727D-01 0.352D-01-0.231D+00-0.423D+00
 Coeff-Com:  0.269D+00 0.132D+01
 Coeff:      0.128D-04-0.675D-03 0.873D-03 0.876D-02 0.543D-02-0.238D-01
 Coeff:     -0.500D-01 0.120D-01 0.727D-01 0.352D-01-0.231D+00-0.423D+00
 Coeff:      0.269D+00 0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=2.08D-06 DE=-1.63D-10 OVMax= 4.82D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.01D+00  1.09D+00  1.02D+00  9.99D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.20D+00  1.12D+00  1.35D+00  1.95D+00
 E= -2905.10971198681     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.10971198682     IErMin=15 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-04-0.917D-03 0.667D-03 0.854D-02 0.927D-02-0.922D-02
 Coeff-Com: -0.393D-01-0.280D-01 0.490D-01 0.781D-01-0.663D-01-0.393D+00
 Coeff-Com: -0.918D+00 0.749D+00 0.156D+01
 Coeff:      0.351D-04-0.917D-03 0.667D-03 0.854D-02 0.927D-02-0.922D-02
 Coeff:     -0.393D-01-0.280D-01 0.490D-01 0.781D-01-0.663D-01-0.393D+00
 Coeff:     -0.918D+00 0.749D+00 0.156D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.38D-08 MaxDP=3.11D-06 DE= 1.64D-11 OVMax= 8.41D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.01D+00  1.09D+00  1.02D+00  9.99D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.21D+00  1.16D+00  1.64D+00  3.00D+00  2.49D+00
 E= -2905.10971198688     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10971198688     IErMin=16 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 1.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-05 0.662D-04-0.236D-03-0.188D-02 0.120D-03 0.953D-02
 Coeff-Com:  0.128D-01-0.140D-01-0.229D-01 0.696D-02 0.985D-01 0.100D+00
 Coeff-Com: -0.421D+00-0.504D+00 0.523D+00 0.121D+01
 Coeff:      0.416D-05 0.662D-04-0.236D-03-0.188D-02 0.120D-03 0.953D-02
 Coeff:      0.128D-01-0.140D-01-0.229D-01 0.696D-02 0.985D-01 0.100D+00
 Coeff:     -0.421D+00-0.504D+00 0.523D+00 0.121D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=3.96D-06 DE=-7.46D-11 OVMax= 5.66D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.01D+00  1.09D+00  1.02D+00  1.00D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.22D+00  1.18D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00
 E= -2905.10971198684     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10971198688     IErMin=17 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 3.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-05 0.250D-03-0.255D-03-0.283D-02-0.215D-02 0.545D-02
 Coeff-Com:  0.151D-01 0.119D-03-0.194D-01-0.163D-01 0.536D-01 0.135D+00
 Coeff-Com:  0.627D-01-0.392D+00-0.171D+00 0.491D+00 0.841D+00
 Coeff:     -0.690D-05 0.250D-03-0.255D-03-0.283D-02-0.215D-02 0.545D-02
 Coeff:      0.151D-01 0.119D-03-0.194D-01-0.163D-01 0.536D-01 0.135D+00
 Coeff:      0.627D-01-0.392D+00-0.171D+00 0.491D+00 0.841D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.94D-09 MaxDP=1.22D-06 DE= 3.91D-11 OVMax= 1.61D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.01D+00  1.09D+00  1.02D+00  1.00D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.23D+00  1.19D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.26D+00
 E= -2905.10971198684     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 8.82D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.10971198688     IErMin=18 ErrMin= 8.82D-09
 ErrMax= 8.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 8.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.943D-06-0.130D-04 0.463D-04 0.376D-03 0.633D-04-0.236D-02
 Coeff-Com: -0.181D-02 0.166D-02 0.589D-02-0.189D-02-0.218D-01-0.208D-01
 Coeff-Com:  0.939D-01 0.111D+00-0.110D+00-0.274D+00-0.317D-01 0.125D+01
 Coeff:     -0.943D-06-0.130D-04 0.463D-04 0.376D-03 0.633D-04-0.236D-02
 Coeff:     -0.181D-02 0.166D-02 0.589D-02-0.189D-02-0.218D-01-0.208D-01
 Coeff:      0.939D-01 0.111D+00-0.110D+00-0.274D+00-0.317D-01 0.125D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.91D-09 MaxDP=1.36D-06 DE= 6.37D-12 OVMax= 4.06D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.17D-09    CP:  1.01D+00  1.09D+00  1.02D+00  1.00D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.23D+00  1.20D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00  1.32D+00  1.52D+00
 E= -2905.10971198682     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 6.04D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2905.10971198688     IErMin=19 ErrMin= 6.04D-09
 ErrMax= 6.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-14 BMatP= 1.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-05-0.535D-04 0.620D-04 0.648D-03 0.448D-03-0.150D-02
 Coeff-Com: -0.357D-02 0.503D-03 0.490D-02 0.302D-02-0.152D-01-0.306D-01
 Coeff-Com:  0.557D-02 0.985D-01 0.131D-01-0.150D+00-0.171D+00 0.254D+00
 Coeff-Com:  0.991D+00
 Coeff:      0.121D-05-0.535D-04 0.620D-04 0.648D-03 0.448D-03-0.150D-02
 Coeff:     -0.357D-02 0.503D-03 0.490D-02 0.302D-02-0.152D-01-0.306D-01
 Coeff:      0.557D-02 0.985D-01 0.131D-01-0.150D+00-0.171D+00 0.254D+00
 Coeff:      0.991D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-09 MaxDP=2.99D-07 DE= 1.73D-11 OVMax= 1.27D-07

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971199     A.U. after   19 cycles
            NFock= 19  Conv=0.14D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719383356D+03 PE=-1.120451747202D+04 EE= 3.233586557028D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 04:52:22 2021, MaxMem=  4294967296 cpu:      8780.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12690570D+03


 **** Warning!!: The largest beta MO coefficient is  0.12986116D+03

 Leave Link  801 at Fri Aug  6 04:52:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 04:52:24 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 04:52:24 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 05:07:03 2021, MaxMem=  4294967296 cpu:     14010.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.77D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-03 7.28D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.18D-05 7.96D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.68D-07 5.29D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-09 4.91D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.37D-11 4.55D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.00D-13 4.10D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.16D-14 5.37D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.38D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 06:30:25 2021, MaxMem=  4294967296 cpu:     79979.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Fri Aug  6 06:30:44 2021, MaxMem=  4294967296 cpu:       304.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 06:30:44 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 06:40:45 2021, MaxMem=  4294967296 cpu:      9612.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17392441D+00-3.07712440D+00-9.06936869D-01
 Polarizability= 2.39445968D+02 2.17997331D+00 2.13089911D+02
                -2.55166533D+00 3.48414322D+00 1.97061856D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001650    0.000001786   -0.000000695
      2        6          -0.000000287    0.000000400   -0.000004951
      3        6          -0.000000011    0.000004045   -0.000006073
      4        1           0.000000824    0.000004799   -0.000002498
      5        1          -0.000000452    0.000003792   -0.000008493
      6        1           0.000001353    0.000008019   -0.000006265
      7        6          -0.000000655    0.000000649   -0.000010403
      8        1          -0.000004181   -0.000003122   -0.000011064
      9        1          -0.000000894    0.000004264   -0.000011204
     10        1          -0.000002666    0.000000464   -0.000013258
     11        6           0.000000754    0.000004893   -0.000004739
     12        8          -0.000003166    0.000010162   -0.000005001
     13        7          -0.000004152   -0.000000914    0.000002749
     14        1          -0.000004098   -0.000004314    0.000000542
     15        1          -0.000001029   -0.000004910   -0.000003508
     16       29           0.000005298   -0.000014185   -0.000001743
     17        1          -0.000002767   -0.000004277    0.000005922
     18        1          -0.000002231   -0.000004835    0.000004039
     19        1           0.000001900    0.000006078    0.000019886
     20        6           0.000007934   -0.000008473   -0.000002818
     21        6          -0.000000959    0.000001079    0.000009061
     22        1           0.000002924    0.000019486   -0.000000382
     23        6           0.000039592    0.000017142    0.000008765
     24        1          -0.000005744    0.000004794    0.000003056
     25        8          -0.000001291   -0.000010134   -0.000000036
     26        6           0.000002247   -0.000011834    0.000010184
     27        1           0.000002408    0.000000641    0.000006625
     28        7          -0.000015779    0.000001620    0.000008350
     29        6           0.000003068   -0.000010194   -0.000011264
     30        8          -0.000007737   -0.000010230   -0.000000644
     31        1          -0.000003488   -0.000009803   -0.000006485
     32        1           0.000001582    0.000006437   -0.000000056
     33       17          -0.000000107   -0.000002683    0.000016184
     34        1          -0.000002278   -0.000001716   -0.000004027
     35        1           0.000003154    0.000000680    0.000002581
     36        8           0.000001663    0.000011446   -0.000002072
     37        1           0.000002948    0.000010639   -0.000003622
     38        1          -0.000003518   -0.000007099   -0.000002202
     39        1           0.000000262    0.000018193    0.000034518
     40        1          -0.000012072   -0.000032785   -0.000008954
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000039592 RMS     0.000008836
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 06:40:45 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000046794 RMS     0.000009986
 Search for a local minimum.
 Step number  10 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .99865D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.58D-06 DEPred=-5.08D-06 R=-7.04D-01
 Trust test=-7.04D-01 RLast= 3.23D-02 DXMaxT set to 2.33D-01
 ITU= -1  1  0  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00069   0.00124   0.00180   0.00194   0.00240
     Eigenvalues ---    0.00275   0.00305   0.00322   0.00398   0.00581
     Eigenvalues ---    0.00785   0.01034   0.01191   0.01930   0.01983
     Eigenvalues ---    0.02088   0.02331   0.03035   0.03330   0.03431
     Eigenvalues ---    0.03592   0.03813   0.03879   0.03977   0.04187
     Eigenvalues ---    0.04426   0.04495   0.04537   0.04593   0.04642
     Eigenvalues ---    0.04659   0.04698   0.04753   0.04783   0.04828
     Eigenvalues ---    0.04877   0.04905   0.04916   0.05006   0.05013
     Eigenvalues ---    0.05116   0.05277   0.05707   0.05877   0.05962
     Eigenvalues ---    0.06245   0.07311   0.08124   0.08667   0.09640
     Eigenvalues ---    0.10381   0.12603   0.12647   0.12806   0.12975
     Eigenvalues ---    0.13376   0.13589   0.13855   0.14253   0.14357
     Eigenvalues ---    0.15077   0.15263   0.15508   0.15636   0.16109
     Eigenvalues ---    0.16144   0.17012   0.17434   0.18793   0.19164
     Eigenvalues ---    0.19436   0.20035   0.20670   0.21367   0.24785
     Eigenvalues ---    0.25449   0.26337   0.27319   0.28231   0.30590
     Eigenvalues ---    0.30651   0.31195   0.31677   0.31912   0.33989
     Eigenvalues ---    0.34313   0.34833   0.34884   0.35012   0.35040
     Eigenvalues ---    0.35189   0.35235   0.35297   0.35394   0.35511
     Eigenvalues ---    0.35657   0.35765   0.35833   0.36131   0.36163
     Eigenvalues ---    0.36244   0.36338   0.38406   0.46883   0.47086
     Eigenvalues ---    0.47619   0.47933   0.48632   0.50195   0.55014
     Eigenvalues ---    0.55079   0.76857   0.81519   0.89003
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.01990410D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.7870511014D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.40409    0.24067    0.21221    0.16109   -0.01807
 Iteration  1 RMS(Cart)=  0.00370067 RMS(Int)=  0.00000507
 Iteration  2 RMS(Cart)=  0.00000573 RMS(Int)=  0.00000453
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000453
 ITry= 1 IFail=0 DXMaxC= 1.77D-02 DCOld= 1.00D+10 DXMaxT= 2.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91611   0.00000   0.00000  -0.00003  -0.00003   2.91608
    R2        2.86287   0.00000   0.00001  -0.00001   0.00000   2.86288
    R3        2.78568   0.00000  -0.00001  -0.00001  -0.00002   2.78566
    R4        2.05343   0.00000   0.00000   0.00000   0.00001   2.05343
    R5        2.88140   0.00000  -0.00001   0.00001   0.00000   2.88140
    R6        2.88311   0.00000   0.00000   0.00000   0.00000   2.88310
    R7        2.05587   0.00000   0.00000   0.00001   0.00000   2.05587
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05261   0.00000   0.00000   0.00000  -0.00001   2.05261
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28090   0.00000  -0.00001   0.00003   0.00001   2.28091
   R15        2.47085   0.00000   0.00002  -0.00004  -0.00002   2.47083
   R16        1.90526   0.00000   0.00001   0.00000   0.00000   1.90526
   R17        1.90916   0.00000   0.00001   0.00000   0.00000   1.90916
   R18        3.82475   0.00000   0.00001  -0.00011  -0.00010   3.82466
   R19        3.84533  -0.00001   0.00003  -0.00022  -0.00019   3.84514
   R20        3.90278   0.00001  -0.00011   0.00044   0.00033   3.90311
   R21        4.32318   0.00000  -0.00020   0.00035   0.00015   4.32334
   R22        2.05109   0.00000  -0.00001   0.00000  -0.00001   2.05109
   R23        2.05182  -0.00001   0.00001  -0.00002  -0.00001   2.05180
   R24        2.05339   0.00000  -0.00001   0.00000  -0.00001   2.05339
   R25        2.87974   0.00000  -0.00001   0.00000  -0.00001   2.87973
   R26        2.04991   0.00000   0.00001   0.00000   0.00001   2.04991
   R27        2.88288  -0.00004  -0.00002  -0.00001  -0.00003   2.88285
   R28        2.90768   0.00001  -0.00008   0.00000  -0.00008   2.90759
   R29        2.05472   0.00001   0.00002   0.00001   0.00003   2.05475
   R30        2.05262   0.00000   0.00001   0.00000   0.00001   2.05263
   R31        2.04944   0.00000   0.00001  -0.00001  -0.00001   2.04943
   R32        2.45208   0.00000  -0.00002   0.00002   0.00000   2.45207
   R33        1.81628   0.00000  -0.00001   0.00001   0.00000   1.81628
   R34        2.78345   0.00001  -0.00004   0.00001  -0.00003   2.78342
   R35        2.85160   0.00001   0.00007  -0.00003   0.00004   2.85164
   R36        2.05318  -0.00001   0.00003   0.00001   0.00004   2.05322
   R37        1.90366   0.00002   0.00005  -0.00003   0.00002   1.90368
   R38        1.90758   0.00002   0.00001   0.00003   0.00004   1.90762
   R39        2.29663   0.00002   0.00004  -0.00003   0.00001   2.29664
   R40        1.81492   0.00000   0.00000   0.00001   0.00000   1.81492
    A1        2.02276   0.00000  -0.00006   0.00018   0.00012   2.02288
    A2        1.96032  -0.00002  -0.00001   0.00003   0.00001   1.96034
    A3        1.89533   0.00000   0.00004  -0.00004   0.00000   1.89532
    A4        1.88096   0.00002   0.00000  -0.00004  -0.00004   1.88092
    A5        1.82866  -0.00001   0.00003  -0.00011  -0.00007   1.82859
    A6        1.86533   0.00000   0.00001  -0.00004  -0.00004   1.86529
    A7        1.97294   0.00000   0.00000  -0.00001  -0.00001   1.97293
    A8        1.96886   0.00001  -0.00003   0.00005   0.00002   1.96888
    A9        1.81242   0.00000   0.00001  -0.00003  -0.00001   1.81241
   A10        1.94872   0.00000   0.00002   0.00000   0.00001   1.94873
   A11        1.86598   0.00000   0.00000   0.00000   0.00000   1.86598
   A12        1.88445   0.00000  -0.00001  -0.00001  -0.00002   1.88443
   A13        1.94100   0.00000  -0.00001   0.00001   0.00000   1.94100
   A14        1.90807   0.00000   0.00000   0.00000   0.00000   1.90807
   A15        1.95284   0.00000   0.00000   0.00000   0.00000   1.95284
   A16        1.88218   0.00000   0.00000   0.00000   0.00000   1.88218
   A17        1.89129   0.00000   0.00001  -0.00001   0.00000   1.89129
   A18        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A19        1.96708   0.00000  -0.00003   0.00002  -0.00002   1.96706
   A20        1.94298   0.00000  -0.00001   0.00001   0.00001   1.94298
   A21        1.91567   0.00000   0.00002  -0.00002  -0.00001   1.91567
   A22        1.88672   0.00000   0.00000   0.00000   0.00000   1.88673
   A23        1.86885   0.00000   0.00001  -0.00001   0.00000   1.86885
   A24        1.87899   0.00000   0.00001   0.00001   0.00001   1.87900
   A25        2.14736   0.00001   0.00006  -0.00012  -0.00005   2.14731
   A26        1.99243  -0.00001  -0.00006   0.00010   0.00004   1.99247
   A27        2.14264   0.00000   0.00000   0.00001   0.00001   2.14265
   A28        1.90087  -0.00002   0.00002  -0.00004  -0.00002   1.90085
   A29        1.92297  -0.00001  -0.00005   0.00008   0.00003   1.92300
   A30        1.99212   0.00005  -0.00011   0.00003  -0.00008   1.99204
   A31        1.85500   0.00001   0.00005  -0.00001   0.00003   1.85503
   A32        1.92033  -0.00002   0.00020  -0.00032  -0.00012   1.92021
   A33        1.86758  -0.00001  -0.00010   0.00026   0.00016   1.86774
   A34        1.57926   0.00003  -0.00025   0.00047   0.00023   1.57950
   A35        1.65984  -0.00003  -0.00012  -0.00011  -0.00022   1.65963
   A36        1.39753  -0.00001   0.00007  -0.00020  -0.00014   1.39739
   A37        1.66546   0.00000   0.00020  -0.00015   0.00002   1.66548
   A38        2.77103   0.00000   0.00147  -0.00205  -0.00058   2.77046
   A39        1.88793   0.00000  -0.00001   0.00001   0.00001   1.88793
   A40        1.94403   0.00000   0.00000   0.00004   0.00003   1.94407
   A41        1.88610   0.00000  -0.00002   0.00001  -0.00001   1.88609
   A42        1.95353   0.00000   0.00006  -0.00017  -0.00011   1.95342
   A43        1.87437   0.00000  -0.00002   0.00007   0.00005   1.87442
   A44        1.91529   0.00000   0.00000   0.00004   0.00004   1.91533
   A45        1.88431   0.00000  -0.00002   0.00009   0.00007   1.88438
   A46        1.88705   0.00001   0.00004   0.00002   0.00006   1.88711
   A47        1.83906  -0.00001   0.00000   0.00005   0.00005   1.83911
   A48        1.95056  -0.00003  -0.00012  -0.00002  -0.00014   1.95043
   A49        1.93082   0.00002   0.00002   0.00006   0.00008   1.93090
   A50        1.96625   0.00001   0.00009  -0.00019  -0.00010   1.96615
   A51        1.96122  -0.00001  -0.00007  -0.00009  -0.00016   1.96107
   A52        1.95812   0.00000   0.00011  -0.00006   0.00006   1.95817
   A53        1.91207   0.00000   0.00000   0.00005   0.00005   1.91212
   A54        1.88535   0.00001   0.00005   0.00001   0.00007   1.88542
   A55        1.86572   0.00000  -0.00007   0.00001  -0.00006   1.86566
   A56        1.87721   0.00000  -0.00003   0.00008   0.00005   1.87726
   A57        1.93375   0.00000   0.00002  -0.00004  -0.00002   1.93373
   A58        2.00504   0.00001   0.00015  -0.00005   0.00010   2.00514
   A59        1.97064   0.00002   0.00049  -0.00021   0.00028   1.97091
   A60        1.88672  -0.00002  -0.00007   0.00018   0.00011   1.88684
   A61        1.87774  -0.00002   0.00000  -0.00014  -0.00015   1.87759
   A62        1.88413   0.00000  -0.00021   0.00003  -0.00018   1.88395
   A63        1.82982   0.00000  -0.00043   0.00023  -0.00020   1.82962
   A64        1.98783   0.00002  -0.00025   0.00006  -0.00017   1.98765
   A65        1.89763  -0.00002   0.00028  -0.00020   0.00006   1.89769
   A66        1.85108  -0.00001  -0.00032   0.00029  -0.00004   1.85105
   A67        1.93423   0.00000   0.00001   0.00007   0.00009   1.93433
   A68        1.93411  -0.00001   0.00002  -0.00019  -0.00015   1.93397
   A69        1.85228   0.00002   0.00028  -0.00004   0.00022   1.85251
   A70        2.00313   0.00000   0.00006   0.00004   0.00010   2.00323
   A71        2.14155   0.00000   0.00001  -0.00001   0.00000   2.14155
   A72        2.13814   0.00000  -0.00008  -0.00003  -0.00011   2.13803
   A73        2.00433   0.00000  -0.00006  -0.00009  -0.00014   2.00418
   A74        1.91943   0.00000  -0.00002   0.00003   0.00001   1.91945
   A75        2.97680   0.00002  -0.00019   0.00027   0.00009   2.97689
   A76        3.05751   0.00005   0.00022   0.00013   0.00035   3.05786
    D1       -1.35701   0.00001  -0.00036   0.00043   0.00007  -1.35694
    D2        0.87471   0.00001  -0.00036   0.00046   0.00010   0.87481
    D3        2.91043   0.00001  -0.00037   0.00045   0.00009   2.91051
    D4        2.75367  -0.00001  -0.00030   0.00032   0.00002   2.75368
    D5       -1.29780  -0.00001  -0.00030   0.00034   0.00005  -1.29775
    D6        0.73792  -0.00001  -0.00031   0.00034   0.00003   0.73795
    D7        0.69451   0.00000  -0.00033   0.00038   0.00005   0.69456
    D8        2.92623   0.00000  -0.00032   0.00041   0.00009   2.92631
    D9       -1.32124   0.00000  -0.00033   0.00040   0.00007  -1.32117
   D10       -2.37975   0.00000   0.00016  -0.00084  -0.00069  -2.38044
   D11        0.80246   0.00000   0.00014  -0.00077  -0.00062   0.80183
   D12       -0.16684  -0.00001   0.00010  -0.00071  -0.00061  -0.16745
   D13        3.01537  -0.00001   0.00008  -0.00063  -0.00055   3.01482
   D14        1.81525   0.00000   0.00012  -0.00082  -0.00070   1.81454
   D15       -1.28573   0.00000   0.00011  -0.00075  -0.00064  -1.28637
   D16       -1.38407   0.00001   0.00078  -0.00040   0.00038  -1.38369
   D17        0.64419   0.00000   0.00083  -0.00040   0.00043   0.64462
   D18        2.74568   0.00001   0.00058   0.00002   0.00060   2.74628
   D19        2.65020   0.00000   0.00087  -0.00062   0.00025   2.65045
   D20       -1.60472   0.00000   0.00091  -0.00062   0.00029  -1.60443
   D21        0.49677   0.00001   0.00067  -0.00020   0.00047   0.49723
   D22        0.69277   0.00000   0.00082  -0.00046   0.00036   0.69314
   D23        2.72103  -0.00001   0.00087  -0.00046   0.00041   2.72144
   D24       -1.46067   0.00000   0.00062  -0.00004   0.00058  -1.46008
   D25       -0.90322   0.00000  -0.00016   0.00019   0.00003  -0.90318
   D26       -2.97964   0.00000  -0.00016   0.00019   0.00004  -2.97960
   D27        1.21457   0.00000  -0.00016   0.00019   0.00003   1.21460
   D28        3.13778   0.00000  -0.00014   0.00014   0.00000   3.13777
   D29        1.06135   0.00000  -0.00014   0.00014   0.00000   1.06135
   D30       -1.02762   0.00000  -0.00014   0.00014   0.00000  -1.02763
   D31        1.08031   0.00000  -0.00015   0.00016   0.00001   1.08032
   D32       -0.99612   0.00000  -0.00014   0.00015   0.00001  -0.99610
   D33       -3.08509   0.00000  -0.00015   0.00016   0.00001  -3.08508
   D34        0.92161   0.00000  -0.00014   0.00005  -0.00010   0.92152
   D35       -1.20177   0.00000  -0.00012   0.00003  -0.00009  -1.20186
   D36        3.00284   0.00000  -0.00014   0.00003  -0.00011   3.00273
   D37       -3.11721   0.00000  -0.00015   0.00007  -0.00008  -3.11729
   D38        1.04259   0.00000  -0.00013   0.00005  -0.00007   1.04252
   D39       -1.03598   0.00000  -0.00014   0.00005  -0.00009  -1.03607
   D40       -1.07086   0.00000  -0.00014   0.00006  -0.00008  -1.07094
   D41        3.08894   0.00000  -0.00012   0.00004  -0.00008   3.08887
   D42        1.01037   0.00000  -0.00013   0.00004  -0.00009   1.01028
   D43        3.09579   0.00000  -0.00002  -0.00003  -0.00005   3.09574
   D44       -0.00530   0.00000  -0.00004   0.00005   0.00001  -0.00529
   D45       -2.13554  -0.00001   0.00031  -0.00062  -0.00031  -2.13586
   D46        1.36398   0.00000  -0.00112   0.00140   0.00028   1.36426
   D47        2.00477   0.00000   0.00020  -0.00035  -0.00015   2.00462
   D48       -0.77889   0.00000  -0.00122   0.00167   0.00045  -0.77845
   D49       -0.00339   0.00000   0.00010  -0.00031  -0.00021  -0.00360
   D50       -2.78705   0.00000  -0.00132   0.00171   0.00038  -2.78667
   D51       -2.24510  -0.00002  -0.00081  -0.00255  -0.00335  -2.24845
   D52        1.86235  -0.00001  -0.00084  -0.00265  -0.00348   1.85888
   D53       -0.16102  -0.00001  -0.00107  -0.00254  -0.00363  -0.16465
   D54        1.82967  -0.00001  -0.00098  -0.00215  -0.00312   1.82654
   D55       -0.34606   0.00000  -0.00101  -0.00226  -0.00325  -0.34931
   D56       -2.36943   0.00000  -0.00124  -0.00215  -0.00340  -2.37284
   D57       -0.16548   0.00000  -0.00099  -0.00216  -0.00315  -0.16863
   D58       -2.34121   0.00001  -0.00102  -0.00227  -0.00327  -2.34448
   D59        1.91860   0.00001  -0.00125  -0.00216  -0.00343   1.91517
   D60       -0.16539   0.00000  -0.00112  -0.00188  -0.00300  -0.16840
   D61       -2.33145   0.00000  -0.00118  -0.00186  -0.00305  -2.33449
   D62        1.96637  -0.00001  -0.00146  -0.00187  -0.00332   1.96305
   D63        2.61066   0.00000   0.00034  -0.00391  -0.00358   2.60708
   D64        0.44461   0.00000   0.00029  -0.00390  -0.00363   0.44098
   D65       -1.54076  -0.00001   0.00000  -0.00391  -0.00390  -1.54466
   D66       -3.11610   0.00004   0.00026   0.00197   0.00223  -3.11387
   D67        0.10958  -0.00001   0.00004   0.00184   0.00188   0.11146
   D68       -1.27464   0.00001   0.00037   0.00146   0.00182  -1.27282
   D69       -1.03885   0.00000  -0.00067   0.00120   0.00053  -1.03832
   D70       -3.11193   0.00000  -0.00064   0.00112   0.00049  -3.11144
   D71        0.96513   0.00000  -0.00068   0.00134   0.00066   0.96580
   D72        3.12824   0.00000  -0.00070   0.00127   0.00057   3.12882
   D73        1.05517   0.00001  -0.00067   0.00120   0.00053   1.05570
   D74       -1.15096   0.00000  -0.00071   0.00142   0.00071  -1.15025
   D75        1.04901   0.00000  -0.00071   0.00127   0.00056   1.04957
   D76       -1.02407   0.00000  -0.00067   0.00119   0.00052  -1.02355
   D77        3.05299   0.00000  -0.00071   0.00141   0.00070   3.05369
   D78       -3.11509   0.00000   0.00038   0.00104   0.00142  -3.11367
   D79        1.03961   0.00001   0.00028   0.00112   0.00140   1.04102
   D80       -1.04395   0.00000   0.00025   0.00103   0.00128  -1.04268
   D81       -1.04364   0.00000   0.00031   0.00115   0.00146  -1.04218
   D82        3.11106   0.00000   0.00021   0.00124   0.00145   3.11251
   D83        1.02750  -0.00001   0.00017   0.00115   0.00132   1.02882
   D84        1.14302   0.00001   0.00031   0.00107   0.00138   1.14440
   D85       -0.98546   0.00001   0.00021   0.00116   0.00136  -0.98410
   D86       -3.06903   0.00000   0.00017   0.00106   0.00124  -3.06779
   D87        3.14159   0.00001   0.00089   0.00000   0.00089  -3.14070
   D88       -0.97934   0.00000   0.00141  -0.00042   0.00100  -0.97834
   D89        1.03671   0.00000   0.00112  -0.00014   0.00098   1.03769
   D90        1.10937   0.00000   0.00092  -0.00017   0.00074   1.11011
   D91       -3.01156   0.00000   0.00144  -0.00059   0.00085  -3.01071
   D92       -0.99551   0.00000   0.00114  -0.00031   0.00083  -0.99468
   D93       -1.08799   0.00001   0.00099  -0.00004   0.00094  -1.08705
   D94        1.07427   0.00001   0.00151  -0.00046   0.00105   1.07532
   D95        3.09032   0.00001   0.00121  -0.00018   0.00103   3.09135
   D96        3.10199  -0.00001  -0.00036  -0.00002  -0.00039   3.10161
   D97       -0.01099   0.00001  -0.00006  -0.00005  -0.00012  -0.01110
   D98        2.39788   0.00002   0.00257   0.00123   0.00380   2.40168
   D99       -1.73912   0.00001   0.00276   0.00107   0.00383  -1.73528
   D100       0.31255   0.00002   0.00312   0.00095   0.00407   0.31662
   D101       0.18715   0.00000   0.00182   0.00166   0.00349   0.19064
   D102       2.33335  -0.00001   0.00201   0.00150   0.00352   2.33686
   D103      -1.89817   0.00000   0.00237   0.00138   0.00376  -1.89441
   D104      -1.77901   0.00001   0.00242   0.00145   0.00388  -1.77513
   D105       0.36719   0.00000   0.00261   0.00129   0.00391   0.37109
   D106       2.41885   0.00001   0.00298   0.00117   0.00415   2.42300
   D107       0.83406  -0.00001  -0.00225   0.00021  -0.00204   0.83202
   D108      -2.33608  -0.00002  -0.00254   0.00023  -0.00231  -2.33839
   D109       3.06484   0.00000  -0.00170  -0.00013  -0.00183   3.06301
   D110      -0.10531  -0.00001  -0.00200  -0.00010  -0.00210  -0.10741
   D111      -1.21577   0.00000  -0.00215  -0.00004  -0.00219  -1.21797
   D112       1.89727  -0.00001  -0.00245  -0.00002  -0.00246   1.89481
   D113       3.08089   0.00000   0.00081  -0.00144  -0.00063   3.08027
   D114      -0.02989   0.00001   0.00113  -0.00147  -0.00034  -0.03023
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.017680     0.001800     NO 
 RMS     Displacement     0.003700     0.001200     NO 
 Predicted change in Energy=-5.360852D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 06:40:45 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.700898    0.215944    0.090471
      2          6           0       -3.901635   -0.697134    0.415670
      3          6           0       -5.148317   -0.354060   -0.392419
      4          1           0       -5.387540    0.702686   -0.316229
      5          1           0       -5.993000   -0.914993   -0.005158
      6          1           0       -5.031546   -0.602814   -1.440132
      7          6           0       -3.559371   -2.180838    0.320015
      8          1           0       -2.686710   -2.448885    0.909702
      9          1           0       -3.376125   -2.478434   -0.708416
     10          1           0       -4.388858   -2.773220    0.691177
     11          6           0       -1.961992   -0.095110   -1.194984
     12          8           0       -0.757715   -0.107745   -1.275102
     13          7           0       -1.710666    0.248586    1.181969
     14          1           0       -2.040045    0.871035    1.903477
     15          1           0       -1.632345   -0.663709    1.608881
     16         29           0        0.149407    0.789852    0.595949
     17          1           0        4.560710   -1.381145    0.119950
     18          1           0        5.451933    0.912088   -0.121797
     19          1           0        4.442067    1.173466   -1.538588
     20          6           0        4.949557    0.416432   -0.946925
     21          6           0        3.987837   -0.655527   -0.448698
     22          1           0        2.735139   -0.714899   -2.237243
     23          6           0        3.308709   -1.386321   -1.602819
     24          1           0        2.643215   -2.171728   -1.256271
     25          8           0        2.767849   -2.127746    1.678700
     26          6           0        2.980430   -0.058568    0.549380
     27          1           0        5.706520   -0.035575   -1.578918
     28          7           0        2.082950    0.964952   -0.013146
     29          6           0        2.119071   -1.105387    1.212240
     30          8           0        0.915333   -0.983519    1.327066
     31          1           0        2.170655   -2.739239    2.118265
     32          1           0        4.060919   -1.848968   -2.232347
     33         17           0       -0.315251    3.027315    0.486723
     34          1           0       -4.126488   -0.470920    1.455785
     35          1           0       -3.063162    1.232420   -0.037236
     36          8           0       -2.741828   -0.302112   -2.223857
     37          1           0       -2.213036   -0.452579   -3.011346
     38          1           0        3.539646    0.396768    1.362071
     39          1           0        2.410249    1.890840    0.211411
     40          1           0        2.064217    0.910676   -1.020982
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543125   0.000000
     3  C    2.558895   1.524770   0.000000
     4  H    2.760501   2.168659   1.086161   0.000000
     5  H    3.482255   2.144380   1.085407   1.755059   0.000000
     6  H    2.906033   2.174763   1.083151   1.759040   1.755278
     7  C    2.556214   1.525671   2.523773   3.472998   2.762364
     8  H    2.787948   2.188320   3.484727   4.327793   3.757839
     9  H    2.890298   2.170890   2.784508   3.784062   3.128411
    10  H    3.484991   2.150215   2.757407   3.754218   2.551698
    11  C    1.514969   2.592075   3.296032   3.625336   4.282163
    12  O    2.396983   3.618056   4.485218   4.797032   5.447258
    13  N    1.474108   2.506381   3.828750   3.996274   4.593645
    14  H    2.037857   2.852760   4.053807   4.020094   4.739054
    15  H    2.054547   2.564088   4.057480   4.435602   4.656563
    16  Cu   2.951121   4.319093   5.509199   5.612258   6.402889
    17  H    7.435222   8.495093   9.776637  10.173509  10.564741
    18  H    8.185251   9.506193  10.679029  10.843239  11.590441
    19  H    7.388683   8.771297   9.778676   9.916500  10.751917
    20  C    7.723073   9.024428  10.142396  10.360275  11.063417
    21  C    6.766782   7.936790   9.141299   9.474174   9.994056
    22  H    5.986253   7.147380   8.104471   8.466272   9.011252
    23  C    6.445918   7.519198   8.605342   9.035707   9.449681
    24  H    6.006183   6.914107   8.047243   8.581314   8.816398
    25  O    6.158129   6.937140   8.372644   8.860104   9.003256
    26  C    5.706439   6.912920   8.188457   8.446994   9.031247
    27  H    8.575244   9.835278  10.924134  11.190066  11.837605
    28  N    4.843238   6.225887   7.360357   7.481234   8.291877
    29  C    5.122147   6.086879   7.480264   7.871121   8.205121
    30  O    4.005622   4.910788   6.334090   6.728292   7.035950
    31  H    6.047900   6.628856   8.096911   8.654474   8.630300
    32  H    7.441876   8.470005   9.509474   9.972754  10.339921
    33  Cl   3.708387   5.170950   5.963650   5.637087   6.929688
    34  H    2.090017   1.087920   2.115100   2.471363   2.411519
    35  H    1.086630   2.152054   2.644039   2.400247   3.632680
    36  O    2.371955   2.910034   3.024574   3.412984   3.983512
    37  H    3.210327   3.828265   3.935017   4.321547   4.851714
    38  H    6.371346   7.580564   8.895092   9.088725   9.719124
    39  H    5.379938   6.824896   7.907977   7.905417   8.861952
    40  H    4.942095   6.343533   7.349509   7.487898   8.323684
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784884   0.000000
     8  H    3.798415   1.086793   0.000000
     9  H    2.606488   1.086192   1.759112   0.000000
    10  H    3.109050   1.084771   1.746499   1.752538   0.000000
    11  C    3.120901   3.032672   3.239626   2.813672   4.076709
    12  O    4.305573   3.832935   3.738359   3.577341   4.914897
    13  N    4.316080   3.172188   2.881517   3.712674   4.067543
    14  H    4.722396   3.758940   3.525284   4.452643   4.501909
    15  H    4.566701   2.770611   2.188010   3.421090   3.590346
    16  Cu   5.738241   4.759849   4.316412   4.981208   5.770650
    17  H    9.749412   8.161816   7.368098   8.055034   9.075183
    18  H   10.674093   9.537557   8.865531   9.474934  10.539620
    19  H    9.639202   8.872924   8.362716   8.668892   9.926401
    20  C   10.045125   8.986257   8.364788   8.817830  10.003163
    21  C    9.073863   7.738077   7.043504   7.590677   8.715099
    22  H    7.808287   6.950496   6.504338   6.541782   7.972683
    23  C    8.378556   7.176285   6.586869   6.832252   8.150978
    24  H    7.835640   6.399752   5.759891   6.051997   7.321502
    25  O    8.537159   6.471673   5.517852   6.600736   7.253295
    26  C    8.273217   6.879363   6.161162   6.916906   7.854671
    27  H   10.753934   9.698703   9.080947   9.445622  10.703490
    28  N    7.423626   6.468599   5.937641   6.491671   7.506950
    29  C    7.643231   5.847851   4.999204   5.980916   6.738421
    30  O    6.570212   4.740327   3.911036   4.979414   5.633989
    31  H    8.312533   6.031477   5.013873   6.230964   6.713044
    32  H    9.211592   8.043227   7.467453   7.617625   8.988880
    33  Cl   6.255721   6.138156   5.982599   6.411753   7.091000
    34  H    3.036916   2.129652   2.506694   3.045804   2.440092
    35  H    3.034919   3.467589   3.819739   3.784027   4.281729
    36  O    2.438741   3.266385   3.798798   2.726769   4.161311
    37  H    3.230369   3.987162   4.425406   3.280297   4.881419
    38  H    9.072862   7.624039   6.860749   7.770559   8.565051
    39  H    8.020363   7.226805   6.730513   7.308813   8.259025
    40  H    7.267475   6.555949   6.130700   6.417248   7.625271
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207006   0.000000
    13  N    2.414787   2.659377   0.000000
    14  H    3.246535   3.564512   1.008220   0.000000
    15  H    2.879866   3.064544   1.010282   1.615068   0.000000
    16  Cu   2.906648   2.264814   2.023921   2.551455   2.512670
    17  H    6.777063   5.643879   6.566130   7.198837   6.409802
    18  H    7.558602   6.397648   7.310462   7.761003   7.460923
    19  H    6.537532   5.361778   6.790652   7.345547   7.083802
    20  C    6.934892   5.740681   6.994207   7.562143   7.142849
    21  C    6.022580   4.848017   5.995784   6.648193   5.984993
    22  H    4.851133   3.673470   5.690738   6.516374   5.819811
    23  C    5.441861   4.275273   5.968424   6.782252   5.937272
    24  H    5.052131   3.978279   5.546098   6.416801   5.363173
    25  O    5.895852   5.023441   5.094191   5.670895   4.637886
    26  C    5.241343   4.159914   4.743510   5.282321   4.771418
    27  H    7.678349   6.471773   7.919463   8.541563   8.025930
    28  N    4.345346   3.288250   4.041410   4.547675   4.368858
    29  C    4.844633   3.931674   4.062147   4.656425   3.798095
    30  O    3.927978   3.215175   2.904308   3.536365   2.583091
    31  H    5.920120   5.197601   4.986823   5.550694   4.362351
    32  H    6.358270   5.212236   7.026270   7.856540   6.969442
    33  Cl   3.910170   3.623313   3.186202   3.103491   4.076473
    34  H    3.442797   4.351813   2.535520   2.520816   2.506264
    35  H    2.077328   2.939973   2.069694   2.223451   2.890024
    36  O    1.307507   2.207854   3.600863   4.347834   4.006443
    37  H    1.868148   2.291596   4.281110   5.092874   4.661359
    38  H    6.086747   5.067201   5.255489   5.625922   5.285358
    39  H    5.003842   4.029895   4.541026   4.869107   4.982088
    40  H    4.153582   3.010823   4.420530   5.039742   4.802024
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939575   0.000000
    18  H    5.352279   2.472173   0.000000
    19  H    4.809401   3.048092   1.759387   0.000000
    20  C    5.055823   2.126196   1.085768   1.086606   0.000000
    21  C    4.232487   1.085388   2.169760   2.177017   1.523887
    22  H    4.120347   3.054988   3.808302   2.639630   2.801513
    23  C    4.421707   2.129663   3.474121   2.800203   2.524380
    24  H    4.291940   2.489135   4.322713   3.808661   3.480443
    25  O    4.067059   2.490274   4.436969   4.904280   4.257535
    26  C    2.955787   2.104972   2.738792   2.830884   2.518336
    27  H    6.024358   2.451448   1.756724   1.749928   1.084766
    28  N    2.034759   3.414847   3.371149   2.817071   3.064353
    29  C    2.802021   2.689003   4.117988   4.261048   3.871638
    30  O    2.065434   3.860571   5.125746   5.030150   4.837961
    31  H    4.342508   3.398535   5.396003   5.817315   5.203455
    32  H    5.501141   2.449888   3.743364   3.124370   2.752094
    33  Cl   2.287811   6.583619   6.172916   5.492787   6.048988
    34  H    4.540060   8.836310   9.805490   9.224447   9.430536
    35  H    3.304147   8.060946   8.521538   7.654149   8.105371
    36  O    4.183650   7.744986   8.545798   7.365818   7.829704
    37  H    4.487465   7.520032   8.304430   7.007384   7.504649
    38  H    3.497882   2.397167   2.474725   3.135514   2.705495
    39  H    2.543905   3.916470   3.212604   2.775861   3.156535
    40  H    2.509095   3.575842   3.505019   2.447682   2.928302
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184415   0.000000
    23  C    1.525539   1.087329   0.000000
    24  H    2.181524   1.758723   1.086206   0.000000
    25  O    2.860354   4.163150   3.407434   2.937945   0.000000
    26  C    1.538632   2.873361   2.550030   2.799917   2.366866
    27  H    2.148398   3.118330   2.752196   3.748479   4.860561
    28  N    2.538553   2.862491   3.091606   3.420236   3.591130
    29  C    2.540349   3.525755   3.068993   2.739590   1.297581
    30  O    3.563873   4.011003   3.804566   3.327318   2.205610
    31  H    3.772705   4.836015   4.119711   3.454399   0.961135
    32  H    2.147335   1.744656   1.084513   1.751224   4.128685
    33  Cl   5.740635   5.543377   6.081073   6.230617   6.123803
    34  H    8.336870   7.796147   8.091673   7.488449   7.094128
    35  H    7.310966   6.500183   7.064672   6.755516   6.945202
    36  O    6.968822   5.492517   6.178204   5.781901   6.994243
    37  H    6.712613   5.015225   5.774555   5.442328   7.043573
    38  H    2.141747   3.852025   3.467464   3.775774   2.658778
    39  H    3.067329   3.590451   3.852070   4.325832   4.293000
    40  H    2.545744   2.138205   2.676469   3.145125   4.124971
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458576   0.000000
    28  N    1.472922   4.072218   0.000000
    29  C    1.509023   4.669567   2.406070   0.000000
    30  O    2.392688   5.683205   2.637430   1.215328   0.000000
    31  H    3.209850   5.786303   4.274533   1.868961   2.298779
    32  H    3.480085   2.534437   4.093331   4.023539   4.828367
    33  Cl   4.515319   7.064693   3.202277   4.850929   4.278703
    34  H    7.176343  10.299855   6.540383   6.282426   5.069447
    35  H    6.207719   8.993994   5.153114   5.820830   4.753959
    36  O    6.363521   8.477121   5.456297   6.006692   5.142781
    37  H    6.309208   8.058853   5.427162   6.085391   5.374980
    38  H    1.086517   3.678543   2.082311   2.072909   2.965373
    39  H    2.059009   4.216842   1.007382   3.172351   3.426572
    40  H    2.060319   3.804347   1.009470   3.009118   3.228193
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.826335   0.000000
    33  Cl   6.488051   7.093823   0.000000
    34  H    6.725933   9.084876   5.263294   0.000000
    35  H    6.914701   8.066349   3.323733   2.502227   0.000000
    36  O    6.994720   6.976403   4.931592   3.935168   2.690605
    37  H    7.124498   6.474507   5.286562   4.859722   3.522395
    38  H    3.504355   4.270234   4.748288   7.715651   6.800988
    39  H    5.013095   4.762649   2.965758   7.060829   5.518475
    40  H    4.815400   3.615226   3.523521   6.809406   5.230802
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960417   0.000000
    38  H    7.266652   7.276091   0.000000
    39  H    6.106019   6.103485   2.198137   0.000000
    40  H    5.100571   4.910692   2.849549   1.612220   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.82D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.719392    0.169309   -0.069466
      2          6           0        3.910018   -0.723516   -0.477520
      3          6           0        5.175716   -0.432152    0.321253
      4          1           0        5.415874    0.626994    0.304531
      5          1           0        6.009878   -0.969265   -0.118964
      6          1           0        5.082262   -0.744587    1.354145
      7          6           0        3.566184   -2.209887   -0.465190
      8          1           0        2.679591   -2.440211   -1.050015
      9          1           0        3.405706   -2.569811    0.546993
     10          1           0        4.385441   -2.779361   -0.890922
     11          6           0        2.009236   -0.219160    1.211120
     12          8           0        0.807073   -0.235261    1.317938
     13          7           0        1.704575    0.270038   -1.133888
     14          1           0        2.019001    0.935195   -1.823242
     15          1           0        1.614160   -0.614249   -1.614026
     16         29           0       -0.140218    0.776528   -0.473235
     17          1           0       -4.545109   -1.414358   -0.030112
     18          1           0       -5.424633    0.860775    0.372192
     19          1           0       -4.381997    1.033528    1.778787
     20          6           0       -4.904828    0.314827    1.153625
     21          6           0       -3.957519   -0.725678    0.568659
     22          1           0       -2.664455   -0.896171    2.320968
     23          6           0       -3.254104   -1.526718    1.659902
     24          1           0       -2.598735   -2.290168    1.250660
     25          8           0       -2.790258   -2.066029   -1.672455
     26          6           0       -2.971628   -0.069795   -0.413800
     27          1           0       -5.648327   -0.174210    1.773923
     28          7           0       -2.058885    0.916214    0.189676
     29          6           0       -2.128349   -1.074987   -1.159200
     30          8           0       -0.927236   -0.947730   -1.293940
     31          1           0       -2.204847   -2.650104   -2.162281
     32          1           0       -3.992934   -2.026230    2.276979
     33         17           0        0.332608    3.002521   -0.237714
     34          1           0        4.111641   -0.434172   -1.506694
     35          1           0        3.087110    1.175602    0.111978
     36          8           0        2.811829   -0.489829    2.207191
     37          1           0        2.300773   -0.687707    2.995902
     38          1           0       -3.548079    0.435213   -1.183989
     39          1           0       -2.388828    1.854524    0.029888
     40          1           0       -2.017278    0.800176    1.191591
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5185385      0.1927139      0.1749381
 Leave Link  202 at Fri Aug  6 06:40:45 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.8899070866 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    371.038 Ang**2
 GePol: Cavity volume                                =    401.617 Ang**3
 Leave Link  301 at Fri Aug  6 06:40:45 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 06:40:46 2021, MaxMem=  4294967296 cpu:        15.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 06:40:47 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000638    0.000070    0.000027 Ang=   0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Fri Aug  6 06:40:48 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for   2757.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.72D-15 for   1957    482.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.77D-15 for   2757.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.57D-11 for   2498   2465.
 E= -2905.10968926198    
 DIIS: error= 9.25D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10968926198     IErMin= 1 ErrMin= 9.25D-05
 ErrMax= 9.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-05 BMatP= 6.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=3.19D-02              OVMax= 7.33D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.28D-04    CP:  9.97D-01
 E= -2905.10971324588     Delta-E=       -0.000023983902 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10971324588     IErMin= 2 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 6.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-01 0.109D+01
 Coeff:     -0.946D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=3.61D-03 DE=-2.40D-05 OVMax= 1.73D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.54D-06    CP:  9.97D-01  1.10D+00
 E= -2905.10971390773     Delta-E=       -0.000000661852 Rises=F Damp=F
 DIIS: error= 9.94D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10971390773     IErMin= 3 ErrMin= 9.94D-06
 ErrMax= 9.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-07 BMatP= 1.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-01 0.474D+00 0.581D+00
 Coeff:     -0.552D-01 0.474D+00 0.581D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.34D-06 MaxDP=4.51D-04 DE=-6.62D-07 OVMax= 7.45D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  9.97D-01  1.10D+00  9.37D-01
 E= -2905.10971405002     Delta-E=       -0.000000142290 Rises=F Damp=F
 DIIS: error= 3.83D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971405002     IErMin= 4 ErrMin= 3.83D-06
 ErrMax= 3.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 7.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-02-0.147D-01 0.196D+00 0.822D+00
 Coeff:     -0.374D-02-0.147D-01 0.196D+00 0.822D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.39D-07 MaxDP=9.35D-05 DE=-1.42D-07 OVMax= 3.96D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.23D-07    CP:  9.97D-01  1.10D+00  1.00D+00  1.04D+00
 E= -2905.10971406586     Delta-E=       -0.000000015835 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971406586     IErMin= 5 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 6.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-02-0.454D-01 0.663D-01 0.462D+00 0.515D+00
 Coeff:      0.210D-02-0.454D-01 0.663D-01 0.462D+00 0.515D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.40D-07 MaxDP=3.97D-05 DE=-1.58D-08 OVMax= 2.36D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.14D-07    CP:  9.97D-01  1.10D+00  1.01D+00  1.07D+00  9.25D-01
 E= -2905.10971407076     Delta-E=       -0.000000004906 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971407076     IErMin= 6 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 1.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.115D-01-0.767D-02 0.258D-01 0.149D+00 0.844D+00
 Coeff:      0.108D-02-0.115D-01-0.767D-02 0.258D-01 0.149D+00 0.844D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=4.99D-05 DE=-4.91D-09 OVMax= 3.25D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  9.97D-01  1.10D+00  1.01D+00  1.10D+00  9.89D-01
                    CP:  1.27D+00
 E= -2905.10971407425     Delta-E=       -0.000000003483 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971407425     IErMin= 7 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 3.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-03 0.153D-01-0.349D-01-0.204D+00-0.175D+00 0.434D+00
 Coeff-Com:  0.965D+00
 Coeff:     -0.409D-03 0.153D-01-0.349D-01-0.204D+00-0.175D+00 0.434D+00
 Coeff:      0.965D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=2.18D-05 DE=-3.48D-09 OVMax= 4.62D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  9.97D-01  1.10D+00  1.01D+00  1.12D+00  1.14D+00
                    CP:  1.66D+00  1.58D+00
 E= -2905.10971407866     Delta-E=       -0.000000004410 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971407866     IErMin= 8 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-02 0.263D-01-0.145D-01-0.175D+00-0.307D+00-0.762D+00
 Coeff-Com:  0.617D+00 0.162D+01
 Coeff:     -0.170D-02 0.263D-01-0.145D-01-0.175D+00-0.307D+00-0.762D+00
 Coeff:      0.617D+00 0.162D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.07D-07 MaxDP=5.37D-05 DE=-4.41D-09 OVMax= 1.02D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  9.97D-01  1.10D+00  1.00D+00  1.16D+00  1.39D+00
                    CP:  2.53D+00  3.00D+00  2.38D+00
 E= -2905.10971408559     Delta-E=       -0.000000006928 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971408559     IErMin= 9 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 1.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-03-0.340D-02 0.224D-01 0.100D+00 0.426D-01-0.598D+00
 Coeff-Com: -0.532D+00 0.468D+00 0.150D+01
 Coeff:     -0.232D-03-0.340D-02 0.224D-01 0.100D+00 0.426D-01-0.598D+00
 Coeff:     -0.532D+00 0.468D+00 0.150D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.22D-07 MaxDP=5.46D-05 DE=-6.93D-09 OVMax= 1.06D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  9.97D-01  1.10D+00  1.00D+00  1.19D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2905.10971408896     Delta-E=       -0.000000003378 Rises=F Damp=F
 DIIS: error= 4.74D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971408896     IErMin=10 ErrMin= 4.74D-07
 ErrMax= 4.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-11 BMatP= 5.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-03-0.732D-02 0.101D-01 0.690D-01 0.851D-01-0.526D-02
 Coeff-Com: -0.305D+00-0.242D+00 0.469D+00 0.926D+00
 Coeff:      0.332D-03-0.732D-02 0.101D-01 0.690D-01 0.851D-01-0.526D-02
 Coeff:     -0.305D+00-0.242D+00 0.469D+00 0.926D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.43D-05 DE=-3.38D-09 OVMax= 2.95D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.93D-08    CP:  9.97D-01  1.10D+00  1.00D+00  1.20D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.28D+00
 E= -2905.10971408920     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971408920     IErMin=11 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 8.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-03-0.131D-02-0.199D-05 0.467D-02 0.150D-01 0.632D-01
 Coeff-Com: -0.984D-02-0.107D+00-0.560D-01 0.213D+00 0.879D+00
 Coeff:      0.100D-03-0.131D-02-0.199D-05 0.467D-02 0.150D-01 0.632D-01
 Coeff:     -0.984D-02-0.107D+00-0.560D-01 0.213D+00 0.879D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=3.47D-06 DE=-2.36D-10 OVMax= 4.08D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.55D-08    CP:  9.97D-01  1.10D+00  1.00D+00  1.20D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.31D+00
                    CP:  1.12D+00
 E= -2905.10971408927     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10971408927     IErMin=12 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-12 BMatP= 1.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-04 0.115D-02-0.238D-02-0.142D-01-0.126D-01 0.288D-01
 Coeff-Com:  0.695D-01 0.527D-02-0.134D+00-0.122D+00 0.395D+00 0.786D+00
 Coeff:     -0.340D-04 0.115D-02-0.238D-02-0.142D-01-0.126D-01 0.288D-01
 Coeff:      0.695D-01 0.527D-02-0.134D+00-0.122D+00 0.395D+00 0.786D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=3.16D-06 DE=-6.91D-11 OVMax= 1.56D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.82D-09    CP:  9.97D-01  1.10D+00  1.00D+00  1.20D+00  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.31D+00
                    CP:  1.15D+00  1.49D+00
 E= -2905.10971408916     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10971408927     IErMin=13 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 9.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-04 0.814D-03-0.373D-03-0.429D-02-0.836D-02-0.288D-01
 Coeff-Com:  0.151D-01 0.525D-01 0.110D-01-0.119D+00-0.361D+00 0.966D-01
 Coeff-Com:  0.135D+01
 Coeff:     -0.545D-04 0.814D-03-0.373D-03-0.429D-02-0.836D-02-0.288D-01
 Coeff:      0.151D-01 0.525D-01 0.110D-01-0.119D+00-0.361D+00 0.966D-01
 Coeff:      0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=4.09D-06 DE= 1.06D-10 OVMax= 2.15D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.33D-09    CP:  9.97D-01  1.10D+00  1.00D+00  1.20D+00  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.31D+00
                    CP:  1.18D+00  2.13D+00  1.90D+00
 E= -2905.10971408925     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2905.10971408927     IErMin=14 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 5.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-04-0.103D-02 0.257D-02 0.149D-01 0.114D-01-0.426D-01
 Coeff-Com: -0.786D-01 0.176D-01 0.157D+00 0.959D-01-0.579D+00-0.886D+00
 Coeff-Com:  0.478D+00 0.181D+01
 Coeff:      0.188D-04-0.103D-02 0.257D-02 0.149D-01 0.114D-01-0.426D-01
 Coeff:     -0.786D-01 0.176D-01 0.157D+00 0.959D-01-0.579D+00-0.886D+00
 Coeff:      0.478D+00 0.181D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=3.60D-06 DE=-8.73D-11 OVMax= 4.42D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.55D-09    CP:  9.97D-01  1.10D+00  1.00D+00  1.20D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.87D+00  1.31D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2905.10971408925     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 6.91D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2905.10971408927     IErMin=15 ErrMin= 6.91D-08
 ErrMax= 6.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-04-0.117D-02 0.163D-02 0.111D-01 0.120D-01 0.106D-02
 Coeff-Com: -0.548D-01-0.285D-01 0.721D-01 0.138D+00-0.238D-01-0.534D+00
 Coeff-Com: -0.756D+00 0.927D+00 0.124D+01
 Coeff:      0.515D-04-0.117D-02 0.163D-02 0.111D-01 0.120D-01 0.106D-02
 Coeff:     -0.548D-01-0.285D-01 0.721D-01 0.138D+00-0.238D-01-0.534D+00
 Coeff:     -0.756D+00 0.927D+00 0.124D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=2.69D-06 DE= 9.09D-13 OVMax= 4.03D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  9.97D-01  1.10D+00  1.00D+00  1.20D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.31D+00
                    CP:  1.25D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2905.10971408915     Delta-E=        0.000000000102 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2905.10971408927     IErMin=16 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-05 0.111D-03-0.455D-03-0.227D-02-0.139D-02 0.111D-01
 Coeff-Com:  0.127D-01-0.818D-02-0.307D-01-0.631D-02 0.147D+00 0.152D+00
 Coeff-Com: -0.222D+00-0.347D+00 0.164D+00 0.113D+01
 Coeff:      0.184D-05 0.111D-03-0.455D-03-0.227D-02-0.139D-02 0.111D-01
 Coeff:      0.127D-01-0.818D-02-0.307D-01-0.631D-02 0.147D+00 0.152D+00
 Coeff:     -0.222D+00-0.347D+00 0.164D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.15D-09 MaxDP=6.62D-07 DE= 1.02D-10 OVMax= 1.23D-06

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971409     A.U. after   16 cycles
            NFock= 16  Conv=0.72D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719379629D+03 PE=-1.120409296393D+04 EE= 3.233373963129D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 06:48:28 2021, MaxMem=  4294967296 cpu:      7321.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12761860D+03


 **** Warning!!: The largest beta MO coefficient is  0.13054502D+03

 Leave Link  801 at Fri Aug  6 06:48:28 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 06:48:29 2021, MaxMem=  4294967296 cpu:        20.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 06:48:30 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 07:03:08 2021, MaxMem=  4294967296 cpu:     14025.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.78D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.03D-03 7.29D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.18D-05 7.97D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.69D-07 5.32D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.92D-09 4.91D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.34D-11 4.58D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-13 4.09D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D-14 5.64D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.38D-16 1.89D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 08:25:57 2021, MaxMem=  4294967296 cpu:     79437.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Fri Aug  6 08:26:15 2021, MaxMem=  4294967296 cpu:       294.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 08:26:15 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 08:36:15 2021, MaxMem=  4294967296 cpu:      9594.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17224912D+00-3.07880978D+00-9.01059008D-01
 Polarizability= 2.39487909D+02 2.17180611D+00 2.13092714D+02
                -2.54954245D+00 3.46232198D+00 1.97030928D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000204    0.000000105   -0.000000949
      2        6          -0.000000610   -0.000000087   -0.000005495
      3        6           0.000000218    0.000003621   -0.000005997
      4        1           0.000000768    0.000004305   -0.000002242
      5        1          -0.000000409    0.000003167   -0.000008678
      6        1           0.000001406    0.000007860   -0.000006477
      7        6          -0.000000455    0.000000675   -0.000010163
      8        1          -0.000003910   -0.000005357   -0.000010854
      9        1          -0.000000710    0.000004490   -0.000011457
     10        1          -0.000002601    0.000000081   -0.000013828
     11        6           0.000002230    0.000006166   -0.000003963
     12        8          -0.000000983    0.000007705   -0.000003856
     13        7          -0.000004457   -0.000000312    0.000003202
     14        1          -0.000002139   -0.000005706    0.000002827
     15        1          -0.000001945   -0.000004735   -0.000003948
     16       29           0.000004000   -0.000003812   -0.000001531
     17        1          -0.000002110   -0.000003596    0.000003979
     18        1          -0.000001267   -0.000003751    0.000006073
     19        1           0.000004497    0.000004284    0.000016602
     20        6           0.000001664   -0.000005697    0.000002224
     21        6          -0.000001674   -0.000000936    0.000006241
     22        1           0.000002666    0.000018211    0.000002657
     23        6           0.000016079    0.000008954    0.000003204
     24        1          -0.000006172    0.000004552    0.000000709
     25        8          -0.000002914   -0.000009170   -0.000000800
     26        6           0.000002029   -0.000007962    0.000007645
     27        1           0.000002988    0.000001809    0.000007145
     28        7          -0.000007064    0.000001353   -0.000003688
     29        6           0.000009764   -0.000007255   -0.000001998
     30        8          -0.000003224   -0.000011542    0.000004192
     31        1          -0.000003143   -0.000010898   -0.000006730
     32        1           0.000001658    0.000006309   -0.000000090
     33       17           0.000000887   -0.000005260    0.000014993
     34        1          -0.000002505   -0.000002324   -0.000004407
     35        1           0.000001497    0.000000314    0.000001653
     36        8           0.000002038    0.000010374   -0.000002878
     37        1           0.000003586    0.000011958   -0.000002406
     38        1          -0.000002665   -0.000004174    0.000004054
     39        1           0.000001372    0.000006801    0.000028088
     40        1          -0.000008595   -0.000020519   -0.000003055
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000028088 RMS     0.000006623
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 08:36:15 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000019763 RMS     0.000004695
 Search for a local minimum.
 Step number  11 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46947D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.10D-06 DEPred=-5.36D-07 R= 3.92D+00
 TightC=F SS=  1.41D+00  RLast= 1.94D-02 DXNew= 3.9260D-01 5.8296D-02
 Trust test= 3.92D+00 RLast= 1.94D-02 DXMaxT set to 2.33D-01
 ITU=  1 -1  1  0  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00080   0.00129   0.00194   0.00195   0.00243
     Eigenvalues ---    0.00277   0.00307   0.00323   0.00402   0.00590
     Eigenvalues ---    0.00785   0.01044   0.01198   0.01931   0.01986
     Eigenvalues ---    0.02097   0.02332   0.03034   0.03331   0.03433
     Eigenvalues ---    0.03603   0.03814   0.03885   0.03976   0.04184
     Eigenvalues ---    0.04425   0.04500   0.04538   0.04593   0.04642
     Eigenvalues ---    0.04660   0.04698   0.04755   0.04783   0.04829
     Eigenvalues ---    0.04877   0.04907   0.04917   0.05005   0.05013
     Eigenvalues ---    0.05119   0.05282   0.05712   0.05888   0.05964
     Eigenvalues ---    0.06244   0.07311   0.08129   0.08658   0.09643
     Eigenvalues ---    0.10380   0.12607   0.12648   0.12812   0.12976
     Eigenvalues ---    0.13382   0.13593   0.13863   0.14263   0.14366
     Eigenvalues ---    0.15077   0.15265   0.15513   0.15637   0.16110
     Eigenvalues ---    0.16151   0.17036   0.17445   0.18795   0.19166
     Eigenvalues ---    0.19437   0.20049   0.20669   0.21380   0.24791
     Eigenvalues ---    0.25449   0.26360   0.27323   0.28252   0.30598
     Eigenvalues ---    0.30658   0.31200   0.31685   0.31915   0.33992
     Eigenvalues ---    0.34314   0.34828   0.34884   0.35013   0.35042
     Eigenvalues ---    0.35190   0.35233   0.35298   0.35392   0.35511
     Eigenvalues ---    0.35657   0.35760   0.35832   0.36130   0.36164
     Eigenvalues ---    0.36244   0.36340   0.38410   0.46886   0.47084
     Eigenvalues ---    0.47618   0.47921   0.48638   0.50194   0.55011
     Eigenvalues ---    0.55076   0.76949   0.81516   0.89006
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-1.79621068D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.68D-06 SmlDif=  1.00D-05
 RMS Error=  0.3334666609D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.84021   -0.83742   -0.07798    0.06517    0.01002
 Iteration  1 RMS(Cart)=  0.00128844 RMS(Int)=  0.00000119
 Iteration  2 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000109
 ITry= 1 IFail=0 DXMaxC= 6.62D-03 DCOld= 1.00D+10 DXMaxT= 2.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91608   0.00000  -0.00002   0.00001  -0.00001   2.91607
    R2        2.86288   0.00000   0.00001   0.00000   0.00000   2.86288
    R3        2.78566   0.00001   0.00000   0.00000   0.00000   2.78566
    R4        2.05343   0.00000   0.00001   0.00000   0.00000   2.05344
    R5        2.88140   0.00000   0.00001   0.00000   0.00001   2.88140
    R6        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
    R7        2.05587   0.00000   0.00000   0.00000   0.00000   2.05588
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05261   0.00000  -0.00001   0.00000   0.00000   2.05260
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28091   0.00000   0.00002  -0.00001   0.00001   2.28092
   R15        2.47083   0.00000  -0.00002   0.00001  -0.00001   2.47082
   R16        1.90526   0.00000   0.00000   0.00000   0.00000   1.90526
   R17        1.90916   0.00000   0.00000   0.00000   0.00000   1.90915
   R18        3.82466   0.00000  -0.00008   0.00004  -0.00004   3.82462
   R19        3.84514  -0.00001  -0.00018   0.00004  -0.00014   3.84500
   R20        3.90311   0.00001   0.00030  -0.00004   0.00026   3.90336
   R21        4.32334   0.00000   0.00007   0.00002   0.00009   4.32342
   R22        2.05109   0.00000  -0.00001   0.00000  -0.00001   2.05108
   R23        2.05180  -0.00001  -0.00001   0.00000  -0.00002   2.05179
   R24        2.05339   0.00000  -0.00001   0.00000  -0.00001   2.05338
   R25        2.87973   0.00000  -0.00001   0.00000  -0.00002   2.87971
   R26        2.04991   0.00000   0.00001   0.00000   0.00001   2.04992
   R27        2.88285  -0.00002  -0.00002   0.00000  -0.00002   2.88283
   R28        2.90759   0.00000  -0.00003   0.00000  -0.00003   2.90756
   R29        2.05475   0.00001   0.00003   0.00000   0.00002   2.05478
   R30        2.05263   0.00000   0.00002   0.00000   0.00002   2.05265
   R31        2.04943   0.00000  -0.00001   0.00000  -0.00001   2.04942
   R32        2.45207   0.00000   0.00000   0.00000   0.00000   2.45207
   R33        1.81628   0.00000   0.00000   0.00000   0.00000   1.81628
   R34        2.78342   0.00000   0.00000  -0.00001   0.00000   2.78341
   R35        2.85164   0.00000   0.00001   0.00001   0.00002   2.85166
   R36        2.05322   0.00000   0.00001  -0.00001   0.00001   2.05323
   R37        1.90368   0.00001   0.00003  -0.00001   0.00002   1.90370
   R38        1.90762   0.00001   0.00002   0.00000   0.00002   1.90764
   R39        2.29664   0.00001   0.00001   0.00000   0.00001   2.29665
   R40        1.81492   0.00000   0.00000   0.00000   0.00000   1.81493
    A1        2.02288   0.00000   0.00010  -0.00002   0.00007   2.02295
    A2        1.96034  -0.00001   0.00004  -0.00002   0.00002   1.96036
    A3        1.89532   0.00000  -0.00001   0.00000  -0.00001   1.89531
    A4        1.88092   0.00001  -0.00003   0.00001  -0.00001   1.88091
    A5        1.82859   0.00000  -0.00007   0.00001  -0.00006   1.82853
    A6        1.86529   0.00000  -0.00004   0.00002  -0.00002   1.86527
    A7        1.97293   0.00000  -0.00002   0.00001  -0.00002   1.97292
    A8        1.96888   0.00001   0.00004   0.00000   0.00004   1.96892
    A9        1.81241   0.00000   0.00000   0.00000   0.00000   1.81240
   A10        1.94873   0.00000  -0.00001  -0.00001  -0.00001   1.94872
   A11        1.86598   0.00000  -0.00001   0.00000  -0.00001   1.86597
   A12        1.88443   0.00000   0.00000   0.00000   0.00001   1.88444
   A13        1.94100   0.00000   0.00000   0.00000   0.00000   1.94101
   A14        1.90807   0.00000   0.00000   0.00000   0.00000   1.90807
   A15        1.95284   0.00000  -0.00001   0.00000   0.00000   1.95284
   A16        1.88218   0.00000   0.00000   0.00000   0.00000   1.88217
   A17        1.89129   0.00000   0.00000   0.00000   0.00000   1.89129
   A18        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A19        1.96706   0.00000   0.00002   0.00001   0.00003   1.96709
   A20        1.94298   0.00000  -0.00001   0.00000  -0.00001   1.94298
   A21        1.91567   0.00000  -0.00002   0.00000  -0.00002   1.91565
   A22        1.88673   0.00000   0.00000   0.00000   0.00000   1.88672
   A23        1.86885   0.00000   0.00000   0.00000  -0.00001   1.86885
   A24        1.87900   0.00000   0.00001  -0.00001   0.00000   1.87900
   A25        2.14731   0.00001  -0.00005   0.00002  -0.00003   2.14728
   A26        1.99247   0.00000   0.00004  -0.00001   0.00003   1.99250
   A27        2.14265   0.00000   0.00000  -0.00001  -0.00001   2.14264
   A28        1.90085   0.00000   0.00000   0.00001   0.00001   1.90086
   A29        1.92300   0.00000   0.00002   0.00000   0.00002   1.92302
   A30        1.99204   0.00001  -0.00014   0.00007  -0.00007   1.99197
   A31        1.85503   0.00000   0.00002  -0.00001   0.00001   1.85504
   A32        1.92021   0.00000  -0.00007  -0.00002  -0.00009   1.92012
   A33        1.86774   0.00000   0.00019  -0.00005   0.00013   1.86787
   A34        1.57950   0.00002   0.00034  -0.00006   0.00027   1.57977
   A35        1.65963  -0.00002  -0.00019   0.00003  -0.00015   1.65947
   A36        1.39739   0.00000  -0.00005  -0.00001  -0.00006   1.39734
   A37        1.66548   0.00000   0.00003  -0.00002   0.00001   1.66549
   A38        2.77046   0.00000  -0.00087   0.00015  -0.00072   2.76973
   A39        1.88793   0.00000  -0.00003   0.00000  -0.00002   1.88791
   A40        1.94407   0.00000   0.00002   0.00000   0.00002   1.94408
   A41        1.88609   0.00000  -0.00001   0.00000  -0.00001   1.88609
   A42        1.95342   0.00000  -0.00003  -0.00001  -0.00004   1.95338
   A43        1.87442   0.00000   0.00003   0.00000   0.00003   1.87445
   A44        1.91533   0.00000   0.00002   0.00000   0.00002   1.91535
   A45        1.88438   0.00000   0.00004   0.00000   0.00005   1.88442
   A46        1.88711   0.00001   0.00007   0.00002   0.00008   1.88720
   A47        1.83911   0.00000   0.00002   0.00001   0.00003   1.83914
   A48        1.95043  -0.00001  -0.00010  -0.00001  -0.00011   1.95031
   A49        1.93090   0.00002   0.00010   0.00000   0.00009   1.93099
   A50        1.96615  -0.00001  -0.00011  -0.00002  -0.00013   1.96602
   A51        1.96107  -0.00001  -0.00014  -0.00004  -0.00018   1.96088
   A52        1.95817   0.00000   0.00007   0.00001   0.00008   1.95825
   A53        1.91212   0.00000   0.00003   0.00001   0.00004   1.91216
   A54        1.88542   0.00001   0.00003   0.00001   0.00004   1.88546
   A55        1.86566   0.00000  -0.00003   0.00000  -0.00003   1.86563
   A56        1.87726   0.00000   0.00004   0.00002   0.00006   1.87732
   A57        1.93373   0.00000  -0.00001   0.00001  -0.00001   1.93372
   A58        2.00514   0.00000   0.00000  -0.00001  -0.00001   2.00512
   A59        1.97091   0.00000   0.00002  -0.00002   0.00000   1.97091
   A60        1.88684   0.00000   0.00010   0.00000   0.00010   1.88694
   A61        1.87759   0.00000  -0.00005   0.00000  -0.00005   1.87755
   A62        1.88395   0.00000  -0.00003  -0.00001  -0.00003   1.88391
   A63        1.82962   0.00000  -0.00005   0.00004  -0.00001   1.82961
   A64        1.98765   0.00001  -0.00003   0.00001  -0.00002   1.98764
   A65        1.89769  -0.00001  -0.00002   0.00001  -0.00002   1.89767
   A66        1.85105  -0.00001  -0.00012  -0.00004  -0.00016   1.85089
   A67        1.93433   0.00000   0.00005   0.00000   0.00005   1.93437
   A68        1.93397   0.00000  -0.00010   0.00001  -0.00009   1.93388
   A69        1.85251   0.00001   0.00023   0.00001   0.00024   1.85275
   A70        2.00323   0.00000   0.00002   0.00002   0.00003   2.00326
   A71        2.14155   0.00000  -0.00001  -0.00001  -0.00001   2.14153
   A72        2.13803   0.00000  -0.00001  -0.00001  -0.00002   2.13801
   A73        2.00418   0.00000  -0.00012   0.00003  -0.00009   2.00409
   A74        1.91945   0.00000   0.00000  -0.00001  -0.00001   1.91944
   A75        2.97689   0.00002   0.00029  -0.00007   0.00022   2.97710
   A76        3.05786   0.00001  -0.00028   0.00016  -0.00012   3.05774
    D1       -1.35694   0.00000   0.00004   0.00005   0.00009  -1.35685
    D2        0.87481   0.00000   0.00005   0.00004   0.00009   0.87490
    D3        2.91051   0.00001   0.00007   0.00004   0.00011   2.91062
    D4        2.75368   0.00000  -0.00003   0.00006   0.00003   2.75371
    D5       -1.29775   0.00000  -0.00003   0.00005   0.00003  -1.29772
    D6        0.73795   0.00000  -0.00001   0.00005   0.00005   0.73800
    D7        0.69456   0.00000   0.00001   0.00004   0.00005   0.69461
    D8        2.92631   0.00000   0.00001   0.00004   0.00005   2.92636
    D9       -1.32117   0.00000   0.00003   0.00004   0.00007  -1.32110
   D10       -2.38044   0.00000  -0.00065   0.00025  -0.00040  -2.38084
   D11        0.80183   0.00000  -0.00059   0.00023  -0.00036   0.80148
   D12       -0.16745   0.00000  -0.00055   0.00022  -0.00033  -0.16778
   D13        3.01482   0.00000  -0.00049   0.00021  -0.00028   3.01454
   D14        1.81454   0.00000  -0.00064   0.00026  -0.00038   1.81416
   D15       -1.28637   0.00000  -0.00058   0.00024  -0.00034  -1.28670
   D16       -1.38369   0.00000   0.00045  -0.00028   0.00017  -1.38352
   D17        0.64462   0.00000   0.00049  -0.00030   0.00019   0.64482
   D18        2.74628   0.00000   0.00064  -0.00032   0.00033   2.74661
   D19        2.65045   0.00000   0.00032  -0.00025   0.00007   2.65052
   D20       -1.60443   0.00000   0.00036  -0.00026   0.00009  -1.60433
   D21        0.49723   0.00000   0.00051  -0.00029   0.00023   0.49746
   D22        0.69314   0.00000   0.00043  -0.00028   0.00015   0.69329
   D23        2.72144   0.00000   0.00047  -0.00029   0.00017   2.72162
   D24       -1.46008   0.00000   0.00062  -0.00031   0.00031  -1.45977
   D25       -0.90318   0.00000   0.00004   0.00003   0.00006  -0.90312
   D26       -2.97960   0.00000   0.00003   0.00003   0.00006  -2.97954
   D27        1.21460   0.00000   0.00004   0.00003   0.00006   1.21467
   D28        3.13777   0.00000   0.00001   0.00003   0.00004   3.13781
   D29        1.06135   0.00000   0.00001   0.00003   0.00004   1.06139
   D30       -1.02763   0.00000   0.00001   0.00003   0.00004  -1.02759
   D31        1.08032   0.00000   0.00001   0.00003   0.00004   1.08036
   D32       -0.99610   0.00000   0.00001   0.00003   0.00004  -0.99606
   D33       -3.08508   0.00000   0.00001   0.00003   0.00005  -3.08504
   D34        0.92152   0.00000  -0.00007   0.00009   0.00002   0.92154
   D35       -1.20186   0.00000  -0.00007   0.00008   0.00001  -1.20185
   D36        3.00273   0.00000  -0.00007   0.00009   0.00002   3.00276
   D37       -3.11729   0.00000  -0.00007   0.00009   0.00002  -3.11727
   D38        1.04252   0.00000  -0.00008   0.00008   0.00001   1.04252
   D39       -1.03607   0.00000  -0.00007   0.00009   0.00002  -1.03605
   D40       -1.07094   0.00000  -0.00008   0.00009   0.00001  -1.07093
   D41        3.08887   0.00000  -0.00009   0.00008  -0.00001   3.08886
   D42        1.01028   0.00000  -0.00009   0.00009   0.00001   1.01028
   D43        3.09574   0.00000  -0.00005   0.00001  -0.00004   3.09570
   D44       -0.00529   0.00000   0.00001  -0.00001   0.00001  -0.00529
   D45       -2.13586   0.00000  -0.00060  -0.00009  -0.00069  -2.13655
   D46        1.36426   0.00000   0.00026  -0.00023   0.00002   1.36429
   D47        2.00462   0.00000  -0.00045  -0.00014  -0.00059   2.00403
   D48       -0.77845   0.00000   0.00041  -0.00028   0.00013  -0.77831
   D49       -0.00360   0.00000  -0.00054  -0.00009  -0.00062  -0.00423
   D50       -2.78667   0.00000   0.00032  -0.00023   0.00009  -2.78657
   D51       -2.24845  -0.00001  -0.00163  -0.00008  -0.00172  -2.25017
   D52        1.85888   0.00000  -0.00186  -0.00003  -0.00189   1.85699
   D53       -0.16465  -0.00001  -0.00188  -0.00006  -0.00195  -0.16660
   D54        1.82654   0.00000  -0.00136  -0.00017  -0.00153   1.82502
   D55       -0.34931   0.00000  -0.00159  -0.00012  -0.00170  -0.35101
   D56       -2.37284   0.00000  -0.00161  -0.00015  -0.00176  -2.37460
   D57       -0.16863   0.00000  -0.00155  -0.00006  -0.00162  -0.17024
   D58       -2.34448   0.00000  -0.00178  -0.00001  -0.00179  -2.34627
   D59        1.91517   0.00000  -0.00180  -0.00004  -0.00184   1.91333
   D60       -0.16840   0.00000  -0.00102   0.00001  -0.00101  -0.16940
   D61       -2.33449   0.00000  -0.00105   0.00000  -0.00105  -2.33554
   D62        1.96305   0.00000  -0.00125   0.00001  -0.00124   1.96181
   D63        2.60708   0.00000  -0.00192   0.00017  -0.00175   2.60534
   D64        0.44098   0.00000  -0.00194   0.00016  -0.00179   0.43920
   D65       -1.54466  -0.00001  -0.00214   0.00017  -0.00198  -1.54664
   D66       -3.11387   0.00001   0.00046   0.00021   0.00066  -3.11321
   D67        0.11146   0.00000   0.00074   0.00004   0.00079   0.11224
   D68       -1.27282   0.00000   0.00020   0.00024   0.00043  -1.27239
   D69       -1.03832   0.00000   0.00043   0.00012   0.00054  -1.03778
   D70       -3.11144   0.00000   0.00038   0.00010   0.00047  -3.11097
   D71        0.96580   0.00000   0.00052   0.00013   0.00065   0.96645
   D72        3.12882   0.00000   0.00047   0.00012   0.00059   3.12940
   D73        1.05570   0.00000   0.00042   0.00010   0.00052   1.05622
   D74       -1.15025   0.00001   0.00057   0.00013   0.00070  -1.14955
   D75        1.04957   0.00000   0.00044   0.00012   0.00056   1.05013
   D76       -1.02355   0.00000   0.00039   0.00010   0.00049  -1.02306
   D77        3.05369   0.00000   0.00054   0.00013   0.00067   3.05436
   D78       -3.11367   0.00000   0.00118   0.00021   0.00139  -3.11228
   D79        1.04102   0.00000   0.00120   0.00022   0.00142   1.04243
   D80       -1.04268   0.00000   0.00108   0.00019   0.00127  -1.04141
   D81       -1.04218   0.00000   0.00121   0.00022   0.00144  -1.04074
   D82        3.11251   0.00000   0.00123   0.00023   0.00146   3.11397
   D83        1.02882   0.00000   0.00111   0.00020   0.00131   1.03013
   D84        1.14440   0.00000   0.00118   0.00020   0.00137   1.14577
   D85       -0.98410   0.00001   0.00119   0.00021   0.00140  -0.98270
   D86       -3.06779   0.00000   0.00107   0.00018   0.00125  -3.06654
   D87       -3.14070   0.00001   0.00093   0.00023   0.00116  -3.13954
   D88       -0.97834   0.00000   0.00088   0.00020   0.00108  -0.97726
   D89        1.03769   0.00000   0.00090   0.00024   0.00114   1.03883
   D90        1.11011   0.00000   0.00083   0.00022   0.00104   1.11115
   D91       -3.01071   0.00000   0.00077   0.00019   0.00096  -3.00975
   D92       -0.99468   0.00000   0.00079   0.00023   0.00102  -0.99366
   D93       -1.08705   0.00001   0.00097   0.00025   0.00121  -1.08583
   D94        1.07532   0.00001   0.00092   0.00022   0.00114   1.07645
   D95        3.09135   0.00001   0.00093   0.00026   0.00119   3.09254
   D96        3.10161   0.00000  -0.00004   0.00000  -0.00004   3.10156
   D97       -0.01110   0.00000   0.00000  -0.00002  -0.00002  -0.01112
   D98        2.40168   0.00000   0.00109  -0.00009   0.00100   2.40268
   D99       -1.73528   0.00000   0.00108  -0.00008   0.00100  -1.73428
   D100       0.31662   0.00001   0.00134  -0.00006   0.00128   0.31790
   D101       0.19064   0.00000   0.00111  -0.00006   0.00105   0.19169
   D102       2.33686   0.00000   0.00109  -0.00004   0.00105   2.33792
   D103      -1.89441   0.00001   0.00135  -0.00002   0.00133  -1.89308
   D104      -1.77513   0.00000   0.00120  -0.00010   0.00110  -1.77403
   D105       0.37109   0.00000   0.00119  -0.00009   0.00110   0.37219
   D106       2.42300   0.00001   0.00145  -0.00007   0.00138   2.42438
   D107       0.83202   0.00000  -0.00046   0.00011  -0.00034   0.83168
   D108      -2.33839   0.00000  -0.00050   0.00013  -0.00037  -2.33876
   D109       3.06301   0.00000  -0.00048   0.00008  -0.00040   3.06261
   D110      -0.10741   0.00000  -0.00052   0.00010  -0.00042  -0.10783
   D111      -1.21797   0.00000  -0.00055   0.00010  -0.00046  -1.21842
   D112       1.89481   0.00000  -0.00060   0.00012  -0.00048   1.89432
   D113       3.08027   0.00000  -0.00035  -0.00008  -0.00043   3.07984
   D114      -0.03023   0.00000  -0.00031  -0.00010  -0.00040  -0.03063
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.006622     0.001800     NO 
 RMS     Displacement     0.001288     0.001200     NO 
 Predicted change in Energy=-1.149226D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 08:36:16 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.701295    0.215627    0.090549
      2          6           0       -3.902349   -0.696943    0.415970
      3          6           0       -5.149085   -0.353202   -0.391759
      4          1           0       -5.387770    0.703657   -0.315440
      5          1           0       -5.993938   -0.913743   -0.004302
      6          1           0       -5.032721   -0.601950   -1.439519
      7          6           0       -3.560828   -2.180803    0.320071
      8          1           0       -2.688155   -2.449369    0.909503
      9          1           0       -3.377996   -2.478373   -0.708440
     10          1           0       -4.390522   -2.772805    0.691379
     11          6           0       -1.962877   -0.095460   -1.195181
     12          8           0       -0.758623   -0.108197   -1.275700
     13          7           0       -1.710716    0.247695    1.181752
     14          1           0       -2.039669    0.870078    1.903512
     15          1           0       -1.632529   -0.664724    1.608419
     16         29           0        0.149219    0.788791    0.595213
     17          1           0        4.561284   -1.380799    0.120683
     18          1           0        5.453003    0.912143   -0.120429
     19          1           0        4.443570    1.174160   -1.537379
     20          6           0        4.950823    0.416844   -0.945880
     21          6           0        3.988816   -0.655171   -0.448355
     22          1           0        2.738644   -0.713925   -2.238526
     23          6           0        3.310557   -1.385804   -1.603071
     24          1           0        2.643695   -2.170347   -1.257160
     25          8           0        2.769010   -2.127256    1.679088
     26          6           0        2.980530   -0.058394    0.548914
     27          1           0        5.707934   -0.035002   -1.577817
     28          7           0        2.082428    0.963995   -0.014668
     29          6           0        2.119707   -1.105489    1.212059
     30          8           0        0.915868   -0.984307    1.326620
     31          1           0        2.172099   -2.738902    2.118822
     32          1           0        4.063140   -1.849461   -2.231401
     33         17           0       -0.315374    3.026365    0.487039
     34          1           0       -4.126829   -0.470724    1.456166
     35          1           0       -3.063145    1.232285   -0.036895
     36          8           0       -2.743063   -0.302315   -2.223809
     37          1           0       -2.214537   -0.452775   -3.011479
     38          1           0        3.538953    0.397963    1.361584
     39          1           0        2.409342    1.890348    0.208577
     40          1           0        2.063281    0.908176   -1.022423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543118   0.000000
     3  C    2.558879   1.524773   0.000000
     4  H    2.760461   2.168666   1.086161   0.000000
     5  H    3.482237   2.144383   1.085406   1.755058   0.000000
     6  H    2.906043   2.174765   1.083151   1.759040   1.755278
     7  C    2.556238   1.525672   2.523764   3.472995   2.762370
     8  H    2.788021   2.188342   3.484734   4.327814   3.757844
     9  H    2.890319   2.170884   2.784492   3.784040   3.128424
    10  H    3.484998   2.150202   2.757368   3.754194   2.551671
    11  C    1.514972   2.592130   3.296033   3.625248   4.282200
    12  O    2.396972   3.618201   4.485257   4.796896   5.447374
    13  N    1.474109   2.506395   3.828759   3.996274   4.593654
    14  H    2.037863   2.852702   4.053782   4.020102   4.738989
    15  H    2.054558   2.564187   4.057576   4.435711   4.656691
    16  Cu   2.951040   4.319113   5.509110   5.612021   6.402845
    17  H    7.436030   8.496348   9.778027  10.174420  10.566290
    18  H    8.186710   9.507864  10.680776  10.844530  11.592230
    19  H    7.390401   8.773309   9.780813   9.918152  10.754127
    20  C    7.724609   9.026284  10.144366  10.361767  11.065479
    21  C    6.768035   7.938469   9.143064   9.475465   9.995971
    22  H    5.990124   7.151882   8.109064   8.470324   9.016079
    23  C    6.447890   7.521772   8.608082   9.037960   9.452647
    24  H    6.006506   6.915271   8.048500   8.582025   8.818017
    25  O    6.159285   6.938897   8.374479   8.861448   9.005314
    26  C    5.706866   6.913713   8.189164   8.447263   9.032095
    27  H    8.576794   9.837220  10.926246  11.191687  11.839846
    28  N    4.843049   6.225890   7.360162   7.480781   8.291785
    29  C    5.123006   6.088170   7.481544   7.872005   8.206555
    30  O    4.006442   4.911932   6.335201   6.729148   7.037170
    31  H    6.049223   6.630854   8.099032   8.656122   8.632672
    32  H    7.444033   8.472655   9.512526   9.975420  10.343131
    33  Cl   3.708109   5.170538   5.963097   5.636324   6.929066
    34  H    2.090008   1.087922   2.115099   2.471382   2.411499
    35  H    1.086632   2.152038   2.644020   2.400190   3.632636
    36  O    2.371974   2.910001   3.024556   3.412964   3.983497
    37  H    3.210338   3.828280   3.935024   4.321501   4.851751
    38  H    6.370987   7.580632   8.894968   9.088027   9.719168
    39  H    5.379334   6.824553   7.907196   7.904289   8.861341
    40  H    4.941611   6.343037   7.348948   7.487310   8.323145
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784852   0.000000
     8  H    3.798401   1.086792   0.000000
     9  H    2.606445   1.086190   1.759108   0.000000
    10  H    3.108979   1.084771   1.746494   1.752539   0.000000
    11  C    3.120925   3.032835   3.239847   2.813850   4.076854
    12  O    4.305641   3.833345   3.738889   3.577797   4.915305
    13  N    4.316094   3.172225   2.881607   3.712694   4.067585
    14  H    4.722401   3.758867   3.525239   4.452587   4.501818
    15  H    4.566746   2.770681   2.188101   3.421083   3.590472
    16  Cu   5.738188   4.760109   4.316845   4.981478   5.770915
    17  H    9.751193   8.163851   7.370105   8.057561   9.077346
    18  H   10.676276   9.539890   8.867862   9.477757  10.541957
    19  H    9.641796   8.875600   8.365327   8.672083   9.929103
    20  C   10.047526   8.988804   8.367294   8.820878  10.005759
    21  C    9.075978   7.740488   7.045912   7.593526   8.717607
    22  H    7.813134   6.955680   6.509378   6.547344   7.977990
    23  C    8.381614   7.179584   6.590049   6.835993   8.154440
    24  H    7.837122   6.401865   5.762023   6.054481   7.323932
    25  O    8.539278   6.474306   5.520568   6.603730   7.256115
    26  C    8.274146   6.880868   6.162854   6.918676   7.856254
    27  H   10.756497   9.701360   9.083515   9.448810  10.706243
    28  N    7.423458   6.469014   5.938317   6.492106   7.507413
    29  C    7.644713   5.849822   5.001309   5.983131   6.740484
    30  O    6.571410   4.741893   3.912720   4.981061   5.635604
    31  H    8.314913   6.034354   5.016807   6.234167   6.716155
    32  H    9.215099   8.046408   7.470285   7.621381   8.992197
    33  Cl   6.255370   6.138033   5.982661   6.411784   7.090766
    34  H    3.036914   2.129658   2.506723   3.045805   2.440084
    35  H    3.034963   3.467604   3.819798   3.784057   4.281712
    36  O    2.438735   3.266310   3.798750   2.726667   4.161221
    37  H    3.230399   3.987205   4.425472   3.280347   4.881455
    38  H    9.073015   7.625069   6.862110   7.771904   8.566185
    39  H    8.019481   7.227007   6.731190   7.308894   8.259313
    40  H    7.266890   6.555508   6.130383   6.416759   7.624849
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207010   0.000000
    13  N    2.414778   2.659363   0.000000
    14  H    3.246546   3.564476   1.008220   0.000000
    15  H    2.879820   3.064568   1.010281   1.615073   0.000000
    16  Cu   2.906607   2.264748   2.023900   2.551369   2.512752
    17  H    6.778516   5.645424   6.566266   7.198438   6.410105
    18  H    7.560795   6.400003   7.311363   7.761330   7.461916
    19  H    6.540000   5.364301   6.791704   7.346059   7.084951
    20  C    6.937136   5.743015   6.995108   7.562502   7.143862
    21  C    6.024424   4.849934   5.996423   6.648331   5.985811
    22  H    4.855447   3.677610   5.693840   6.519035   5.823106
    23  C    5.444306   4.277578   5.969651   6.783070   5.938663
    24  H    5.052673   3.978514   5.545819   6.416224   5.363258
    25  O    5.897488   5.025093   5.094672   5.670782   4.638701
    26  C    5.242186   4.160884   4.743623   5.281987   4.771845
    27  H    7.680587   6.474024   7.920322   8.541907   8.026896
    28  N    4.345175   3.288065   4.041342   4.547518   4.368987
    29  C    4.845870   3.932978   4.062531   4.656327   3.798769
    30  O    3.928957   3.216140   2.904782   3.536488   2.583771
    31  H    5.921860   5.199281   4.987396   5.550683   4.363247
    32  H    6.361065   5.214859   7.027452   7.857333   6.970543
    33  Cl   3.910234   3.623425   3.186003   3.103089   4.076338
    34  H    3.442841   4.351934   2.535554   2.520735   2.506461
    35  H    2.077288   2.939788   2.069681   2.223482   2.890045
    36  O    1.307499   2.207848   3.600846   4.347878   4.006320
    37  H    1.868139   2.291581   4.281083   5.092902   4.661235
    38  H    6.086924   5.067605   5.254897   5.624732   5.285306
    39  H    5.003027   4.029053   4.540953   4.869031   4.982437
    40  H    4.152961   3.010034   4.420144   5.039519   4.801496
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939495   0.000000
    18  H    5.353268   2.472019   0.000000
    19  H    4.810188   3.048088   1.759362   0.000000
    20  C    5.056551   2.126221   1.085760   1.086602   0.000000
    21  C    4.232796   1.085384   2.169758   2.176977   1.523878
    22  H    4.122299   3.054931   3.807647   2.638796   2.800591
    23  C    4.422145   2.129712   3.474027   2.800259   2.524265
    24  H    4.290710   2.489776   4.322743   3.808385   3.480415
    25  O    4.067114   2.489592   4.436217   4.903994   4.257136
    26  C    2.955703   2.104976   2.739176   2.830600   2.518396
    27  H    6.024948   2.451709   1.756716   1.749949   1.084770
    28  N    2.034686   3.414837   3.372632   2.817412   3.065000
    29  C    2.802073   2.688531   4.117915   4.261050   3.871617
    30  O    2.065570   3.860123   5.126018   5.030522   4.838217
    31  H    4.342585   3.397825   5.395248   5.817168   5.203118
    32  H    5.501717   2.449508   3.743578   3.125488   2.752577
    33  Cl   2.287857   6.583245   6.173583   5.493313   6.049438
    34  H    4.540067   8.837141   9.806689   9.225980   9.431934
    35  H    3.303866   8.061325   8.522572   7.655430   8.106472
    36  O    4.183622   7.746822   8.548368   7.368776   7.832380
    37  H    4.487433   7.522195   8.307366   7.010725   7.507683
    38  H    3.497194   2.397705   2.474738   3.134454   2.705203
    39  H    2.543830   3.916501   3.213876   2.774774   3.156440
    40  H    2.508911   3.575768   3.507680   2.449837   2.930045
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184284   0.000000
    23  C    1.525526   1.087340   0.000000
    24  H    2.181576   1.758766   1.086216   0.000000
    25  O    2.860240   4.164868   3.408165   2.939237   0.000000
    26  C    1.538613   2.873682   2.549897   2.799233   2.366902
    27  H    2.148409   3.116755   2.751858   3.748610   4.860271
    28  N    2.538524   2.862094   3.090774   3.418027   3.591105
    29  C    2.540341   3.527456   3.069472   2.739623   1.297582
    30  O    3.563969   4.013213   3.805105   3.326860   2.205607
    31  H    3.772637   4.838180   4.120613   3.455853   0.961135
    32  H    2.147348   1.744644   1.084508   1.751267   4.128421
    33  Cl   5.740621   5.544863   6.081380   6.229297   6.123252
    34  H    8.338161   7.800296   8.093887   7.489383   7.095519
    35  H    7.311768   6.503512   7.066213   6.755366   6.945872
    36  O    6.971007   5.497158   6.181066   5.782829   6.996139
    37  H    6.715069   5.019925   5.777613   5.443354   7.045640
    38  H    2.141809   3.851958   3.467444   3.775648   2.659013
    39  H    3.066915   3.588731   3.850640   4.323488   4.293356
    40  H    2.545839   2.136875   2.674919   3.141542   4.124326
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458651   0.000000
    28  N    1.472919   4.072558   0.000000
    29  C    1.509035   4.669554   2.406037   0.000000
    30  O    2.392690   5.683382   2.637384   1.215334   0.000000
    31  H    3.209875   5.786048   4.274490   1.868958   2.298762
    32  H    3.479959   2.534716   4.093002   4.023412   4.828387
    33  Cl   4.514704   7.065115   3.202270   4.850515   4.278591
    34  H    7.176884  10.301334   6.540385   6.283448   5.070439
    35  H    6.207659   8.995126   5.152610   5.821256   4.754471
    36  O    6.364511   8.479865   5.456116   6.008062   5.143776
    37  H    6.310360   8.061976   5.426971   6.086869   5.375970
    38  H    1.086522   3.678589   2.082289   2.072917   2.965209
    39  H    2.059048   4.216501   1.007393   3.172681   3.426970
    40  H    2.060268   3.805462   1.009482   3.008479   3.227391
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.826135   0.000000
    33  Cl   6.487569   7.094716   0.000000
    34  H    6.727573   9.087060   5.262702   0.000000
    35  H    6.915578   8.068268   3.323173   2.502177   0.000000
    36  O    6.996729   6.979836   4.931783   3.935148   2.690733
    37  H    7.126636   6.478308   5.286858   4.859736   3.522458
    38  H    3.504514   4.270272   4.746490   7.715425   6.799966
    39  H    5.013509   4.761797   2.965157   7.060643   5.517375
    40  H    4.814607   3.614640   3.524657   6.808982   5.230350
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960417   0.000000
    38  H    7.266991   7.276680   0.000000
    39  H    6.105043   6.102396   2.198331   0.000000
    40  H    5.099957   4.910016   2.849810   1.612384   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.49D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.719725    0.169263   -0.069690
      2          6           0        3.910662   -0.723183   -0.477637
      3          6           0        5.176397   -0.430891    0.320746
      4          1           0        5.416025    0.628368    0.303583
      5          1           0        6.010728   -0.967749   -0.119461
      6          1           0        5.083329   -0.742995    1.353773
      7          6           0        3.567562   -2.209718   -0.464626
      8          1           0        2.680969   -2.440752   -1.049171
      9          1           0        3.407477   -2.569299    0.547740
     10          1           0        4.387024   -2.778947   -0.890289
     11          6           0        2.010036   -0.218843    1.211268
     12          8           0        0.807904   -0.235024    1.318462
     13          7           0        1.704587    0.269075   -1.133895
     14          1           0        2.018600    0.933961   -1.823700
     15          1           0        1.614311   -0.615502   -1.613521
     16         29           0       -0.140065    0.775592   -0.472933
     17          1           0       -4.545777   -1.413612   -0.030555
     18          1           0       -5.425795    0.861406    0.370371
     19          1           0       -4.383611    1.035222    1.777138
     20          6           0       -4.906198    0.316037    1.152335
     21          6           0       -3.958587   -0.724764    0.568406
     22          1           0       -2.668042   -0.894192    2.322511
     23          6           0       -3.256053   -1.525338    1.660540
     24          1           0       -2.599302   -2.288103    1.252210
     25          8           0       -2.791482   -2.065699   -1.672293
     26          6           0       -2.971774   -0.069434   -0.413466
     27          1           0       -5.649862   -0.172631    1.772732
     28          7           0       -2.058389    0.915564    0.190684
     29          6           0       -2.129035   -1.075128   -1.158822
     30          8           0       -0.927814   -0.948627   -1.293360
     31          1           0       -2.206355   -2.650078   -2.162096
     32          1           0       -3.995304   -2.025582    2.276513
     33         17           0        0.332693    3.001830   -0.239150
     34          1           0        4.111932   -0.434157   -1.506972
     35          1           0        3.087031    1.175809    0.111200
     36          8           0        2.812953   -0.489043    2.207194
     37          1           0        2.302151   -0.686670    2.996134
     38          1           0       -3.547410    0.436353   -1.183761
     39          1           0       -2.387903    1.854210    0.031921
     40          1           0       -2.016394    0.798308    1.192453
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5187564      0.1926317      0.1748910
 Leave Link  202 at Fri Aug  6 08:36:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.8088317863 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    371.055 Ang**2
 GePol: Cavity volume                                =    401.629 Ang**3
 Leave Link  301 at Fri Aug  6 08:36:16 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 08:36:18 2021, MaxMem=  4294967296 cpu:        33.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 08:36:18 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000176   -0.000007    0.000018 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Fri Aug  6 08:36:20 2021, MaxMem=  4294967296 cpu:        21.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2749.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.37D-15 for   2492    315.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2749.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.25D-11 for   2481   2466.
 E= -2905.10971027552    
 DIIS: error= 3.53D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10971027552     IErMin= 1 ErrMin= 3.53D-05
 ErrMax= 3.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=4.38D-05 MaxDP=8.57D-03              OVMax= 3.06D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.84D-05    CP:  9.99D-01
 E= -2905.10971437196     Delta-E=       -0.000004096441 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10971437196     IErMin= 2 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-01 0.110D+01
 Coeff:     -0.960D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.34D-06 MaxDP=9.69D-04 DE=-4.10D-06 OVMax= 7.97D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.45D-06    CP:  9.99D-01  1.09D+00
 E= -2905.10971448902     Delta-E=       -0.000000117059 Rises=F Damp=F
 DIIS: error= 5.58D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10971448902     IErMin= 3 ErrMin= 5.58D-06
 ErrMax= 5.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 3.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-01 0.529D+00 0.536D+00
 Coeff:     -0.645D-01 0.529D+00 0.536D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=3.09D-04 DE=-1.17D-07 OVMax= 3.70D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.73D-07    CP:  9.99D-01  1.09D+00  8.32D-01
 E= -2905.10971452934     Delta-E=       -0.000000040318 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971452934     IErMin= 4 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-02-0.961D-02 0.149D+00 0.865D+00
 Coeff:     -0.454D-02-0.961D-02 0.149D+00 0.865D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.74D-07 MaxDP=5.51D-05 DE=-4.03D-08 OVMax= 2.10D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  9.99D-01  1.09D+00  9.00D-01  1.08D+00
 E= -2905.10971453243     Delta-E=       -0.000000003091 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971453243     IErMin= 5 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-02-0.508D-01 0.370D-01 0.480D+00 0.531D+00
 Coeff:      0.291D-02-0.508D-01 0.370D-01 0.480D+00 0.531D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=2.25D-05 DE=-3.09D-09 OVMax= 1.19D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  9.99D-01  1.09D+00  9.07D-01  1.12D+00  9.77D-01
 E= -2905.10971453353     Delta-E=       -0.000000001097 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971453353     IErMin= 6 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 4.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.948D-03-0.674D-02-0.134D-01-0.324D-01 0.805D-01 0.971D+00
 Coeff:      0.948D-03-0.674D-02-0.134D-01-0.324D-01 0.805D-01 0.971D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=3.25D-05 DE=-1.10D-09 OVMax= 1.90D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.98D-08    CP:  9.99D-01  1.09D+00  9.07D-01  1.17D+00  1.10D+00
                    CP:  1.33D+00
 E= -2905.10971453446     Delta-E=       -0.000000000926 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971453446     IErMin= 7 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 6.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.857D-03 0.212D-01-0.265D-01-0.258D+00-0.219D+00 0.602D+00
 Coeff-Com:  0.882D+00
 Coeff:     -0.857D-03 0.212D-01-0.265D-01-0.258D+00-0.219D+00 0.602D+00
 Coeff:      0.882D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.48D-05 DE=-9.26D-10 OVMax= 2.35D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.52D-08    CP:  9.99D-01  1.09D+00  9.07D-01  1.19D+00  1.28D+00
                    CP:  1.75D+00  1.77D+00
 E= -2905.10971453541     Delta-E=       -0.000000000957 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971453541     IErMin= 8 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 5.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-02 0.241D-01 0.147D-02-0.120D+00-0.244D+00-0.954D+00
 Coeff-Com:  0.501D+00 0.179D+01
 Coeff:     -0.191D-02 0.241D-01 0.147D-02-0.120D+00-0.244D+00-0.954D+00
 Coeff:      0.501D+00 0.179D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=4.63D-05 DE=-9.57D-10 OVMax= 5.65D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.75D-08    CP:  9.99D-01  1.09D+00  9.02D-01  1.27D+00  1.66D+00
                    CP:  2.84D+00  3.00D+00  2.45D+00
 E= -2905.10971453715     Delta-E=       -0.000000001739 Rises=F Damp=F
 DIIS: error= 7.70D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971453715     IErMin= 9 ErrMin= 7.70D-07
 ErrMax= 7.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 3.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-03-0.490D-02 0.184D-01 0.125D+00 0.519D-01-0.810D+00
 Coeff-Com: -0.373D+00 0.688D+00 0.130D+01
 Coeff:     -0.172D-03-0.490D-02 0.184D-01 0.125D+00 0.519D-01-0.810D+00
 Coeff:     -0.373D+00 0.688D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=4.21D-05 DE=-1.74D-09 OVMax= 4.93D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  9.99D-01  1.09D+00  8.98D-01  1.33D+00  1.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2905.10971453780     Delta-E=       -0.000000000652 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971453780     IErMin=10 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-03-0.937D-02 0.687D-02 0.841D-01 0.933D-01-0.399D-01
 Coeff-Com: -0.296D+00-0.262D+00 0.530D+00 0.891D+00
 Coeff:      0.504D-03-0.937D-02 0.687D-02 0.841D-01 0.933D-01-0.399D-01
 Coeff:     -0.296D+00-0.262D+00 0.530D+00 0.891D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.32D-08 MaxDP=1.51D-05 DE=-6.52D-10 OVMax= 1.63D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  9.99D-01  1.09D+00  8.96D-01  1.34D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.35D+00
 E= -2905.10971453774     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 6.97D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2905.10971453780     IErMin=11 ErrMin= 6.97D-08
 ErrMax= 6.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.189D-02-0.449D-03 0.569D-02 0.175D-01 0.949D-01
 Coeff-Com: -0.265D-01-0.159D+00-0.346D-01 0.230D+00 0.875D+00
 Coeff:      0.160D-03-0.189D-02-0.449D-03 0.569D-02 0.175D-01 0.949D-01
 Coeff:     -0.265D-01-0.159D+00-0.346D-01 0.230D+00 0.875D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.29D-06 DE= 6.00D-11 OVMax= 2.46D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.83D-09    CP:  9.99D-01  1.09D+00  8.95D-01  1.34D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.38D+00
                    CP:  1.31D+00
 E= -2905.10971453790     Delta-E=       -0.000000000158 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10971453790     IErMin=11 ErrMin= 6.97D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 4.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.527D-04 0.138D-02-0.169D-02-0.164D-01-0.139D-01 0.431D-01
 Coeff-Com:  0.570D-01-0.402D-02-0.127D+00-0.113D+00 0.332D+00 0.843D+00
 Coeff:     -0.527D-04 0.138D-02-0.169D-02-0.164D-01-0.139D-01 0.431D-01
 Coeff:      0.570D-01-0.402D-02-0.127D+00-0.113D+00 0.332D+00 0.843D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.44D-09 MaxDP=1.05D-06 DE=-1.58D-10 OVMax= 7.99D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.52D-09    CP:  9.99D-01  1.09D+00  8.94D-01  1.35D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.38D+00
                    CP:  1.41D+00  1.38D+00
 E= -2905.10971453786     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10971453790     IErMin=13 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-04 0.825D-03-0.212D-03-0.465D-02-0.728D-02-0.212D-01
 Coeff-Com:  0.183D-01 0.454D-01-0.102D-01-0.871D-01-0.196D+00 0.156D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.579D-04 0.825D-03-0.212D-03-0.465D-02-0.728D-02-0.212D-01
 Coeff:      0.183D-01 0.454D-01-0.102D-01-0.871D-01-0.196D+00 0.156D+00
 Coeff:      0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.15D-09 MaxDP=1.40D-06 DE= 3.73D-11 OVMax= 9.34D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.17D-09    CP:  9.99D-01  1.09D+00  8.94D-01  1.35D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.38D+00
                    CP:  1.47D+00  1.63D+00  1.54D+00
 E= -2905.10971453786     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 5.48D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2905.10971453790     IErMin=14 ErrMin= 5.48D-08
 ErrMax= 5.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-04-0.120D-02 0.180D-02 0.166D-01 0.129D-01-0.580D-01
 Coeff-Com: -0.591D-01 0.255D-01 0.142D+00 0.900D-01-0.483D+00-0.905D+00
 Coeff-Com:  0.548D+00 0.167D+01
 Coeff:      0.321D-04-0.120D-02 0.180D-02 0.166D-01 0.129D-01-0.580D-01
 Coeff:     -0.591D-01 0.255D-01 0.142D+00 0.900D-01-0.483D+00-0.905D+00
 Coeff:      0.548D+00 0.167D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.72D-09 MaxDP=1.22D-06 DE= 0.00D+00 OVMax= 2.02D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.39D-09    CP:  9.99D-01  1.09D+00  8.93D-01  1.35D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.57D+00  2.05D+00  2.47D+00  2.70D+00
 E= -2905.10971453785     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 3.33D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2905.10971453790     IErMin=15 ErrMin= 3.33D-08
 ErrMax= 3.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 8.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.628D-04-0.122D-02 0.933D-03 0.108D-01 0.116D-01-0.302D-02
 Coeff-Com: -0.436D-01-0.293D-01 0.686D-01 0.117D+00-0.279D-01-0.523D+00
 Coeff-Com: -0.716D+00 0.682D+00 0.145D+01
 Coeff:      0.628D-04-0.122D-02 0.933D-03 0.108D-01 0.116D-01-0.302D-02
 Coeff:     -0.436D-01-0.293D-01 0.686D-01 0.117D+00-0.279D-01-0.523D+00
 Coeff:     -0.716D+00 0.682D+00 0.145D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.06D-06 DE= 1.18D-11 OVMax= 2.25D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.62D-09    CP:  9.99D-01  1.09D+00  8.93D-01  1.35D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.61D+00  2.40D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2905.10971453783     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 9.19D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2905.10971453790     IErMin=16 ErrMin= 9.19D-09
 ErrMax= 9.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 3.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05 0.154D-03-0.398D-03-0.315D-02-0.177D-02 0.182D-01
 Coeff-Com:  0.970D-02-0.138D-01-0.314D-01-0.584D-02 0.142D+00 0.171D+00
 Coeff-Com: -0.284D+00-0.376D+00 0.256D+00 0.112D+01
 Coeff:      0.101D-05 0.154D-03-0.398D-03-0.315D-02-0.177D-02 0.182D-01
 Coeff:      0.970D-02-0.138D-01-0.314D-01-0.584D-02 0.142D+00 0.171D+00
 Coeff:     -0.284D+00-0.376D+00 0.256D+00 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.10D-09 MaxDP=8.14D-07 DE= 2.36D-11 OVMax= 7.74D-07

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971454     A.U. after   16 cycles
            NFock= 16  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719345128D+03 PE=-1.120393049581D+04 EE= 3.233292604357D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 08:43:54 2021, MaxMem=  4294967296 cpu:      7230.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12816922D+03


 **** Warning!!: The largest beta MO coefficient is  0.13105394D+03

 Leave Link  801 at Fri Aug  6 08:43:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 08:43:55 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 08:43:55 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 08:58:37 2021, MaxMem=  4294967296 cpu:     14059.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.78D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.03D-03 7.30D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.19D-05 7.98D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.69D-07 5.34D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.92D-09 4.91D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.34D-11 4.58D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-13 4.09D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.34D-14 5.96D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.57D-16 1.92D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 10:21:27 2021, MaxMem=  4294967296 cpu:     79409.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Fri Aug  6 10:21:46 2021, MaxMem=  4294967296 cpu:       307.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 10:21:46 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 10:31:49 2021, MaxMem=  4294967296 cpu:      9632.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17172152D+00-3.07928697D+00-8.98319679D-01
 Polarizability= 2.39505632D+02 2.16971291D+00 2.13080946D+02
                -2.54721903D+00 3.45579681D+00 1.97031628D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000034    0.000000337   -0.000000794
      2        6          -0.000001116    0.000000208   -0.000005405
      3        6           0.000000528    0.000003767   -0.000005527
      4        1           0.000000871    0.000003715   -0.000001876
      5        1          -0.000000432    0.000002824   -0.000008745
      6        1           0.000001322    0.000007930   -0.000006464
      7        6          -0.000001159    0.000000272   -0.000010915
      8        1          -0.000002807   -0.000002786   -0.000010093
      9        1          -0.000000668    0.000004195   -0.000011837
     10        1          -0.000002311   -0.000000582   -0.000014209
     11        6           0.000001178    0.000006028   -0.000001153
     12        8           0.000002647    0.000003280    0.000000064
     13        7          -0.000000818   -0.000004087    0.000000664
     14        1          -0.000002347   -0.000006039    0.000003101
     15        1          -0.000001951   -0.000006275   -0.000003328
     16       29           0.000000407   -0.000002083    0.000002910
     17        1          -0.000000725   -0.000003753    0.000001951
     18        1           0.000000366   -0.000003145    0.000010885
     19        1           0.000002315    0.000003140    0.000012039
     20        6           0.000002384   -0.000000344    0.000007683
     21        6           0.000000853   -0.000000618    0.000004326
     22        1           0.000000775    0.000007498    0.000000601
     23        6           0.000005816    0.000006951    0.000000834
     24        1           0.000000642    0.000002930   -0.000003003
     25        8          -0.000002376   -0.000008893   -0.000003308
     26        6          -0.000000790   -0.000003869    0.000005939
     27        1           0.000001818    0.000002328    0.000007783
     28        7          -0.000002619   -0.000002509    0.000004772
     29        6          -0.000003041   -0.000007442   -0.000001327
     30        8          -0.000003269   -0.000005384    0.000000895
     31        1          -0.000003761   -0.000009977   -0.000006666
     32        1           0.000001501    0.000006092   -0.000001084
     33       17           0.000001419   -0.000002686    0.000014027
     34        1          -0.000001525   -0.000003635   -0.000005233
     35        1           0.000001154    0.000000524    0.000002205
     36        8           0.000002584    0.000010002   -0.000002929
     37        1           0.000003056    0.000012303   -0.000002775
     38        1          -0.000001910   -0.000007374    0.000006640
     39        1           0.000000804   -0.000002444    0.000012566
     40        1           0.000001219   -0.000000397    0.000006784
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014209 RMS     0.000005036
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 10:31:49 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004524 RMS     0.000001142
 Search for a local minimum.
 Step number  12 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11419D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.49D-07 DEPred=-1.15D-07 R= 3.90D+00
 Trust test= 3.90D+00 RLast= 9.52D-03 DXMaxT set to 2.33D-01
 ITU=  0  1 -1  1  0  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00084   0.00131   0.00196   0.00199   0.00244
     Eigenvalues ---    0.00278   0.00308   0.00323   0.00403   0.00594
     Eigenvalues ---    0.00785   0.01047   0.01202   0.01931   0.01986
     Eigenvalues ---    0.02102   0.02331   0.03034   0.03332   0.03434
     Eigenvalues ---    0.03607   0.03815   0.03886   0.03976   0.04184
     Eigenvalues ---    0.04425   0.04502   0.04539   0.04593   0.04642
     Eigenvalues ---    0.04660   0.04698   0.04755   0.04784   0.04830
     Eigenvalues ---    0.04877   0.04907   0.04917   0.05006   0.05013
     Eigenvalues ---    0.05121   0.05284   0.05713   0.05893   0.05966
     Eigenvalues ---    0.06244   0.07312   0.08132   0.08653   0.09644
     Eigenvalues ---    0.10379   0.12610   0.12648   0.12814   0.12977
     Eigenvalues ---    0.13384   0.13595   0.13867   0.14267   0.14371
     Eigenvalues ---    0.15076   0.15267   0.15512   0.15637   0.16110
     Eigenvalues ---    0.16155   0.17047   0.17450   0.18802   0.19167
     Eigenvalues ---    0.19437   0.20052   0.20669   0.21382   0.24793
     Eigenvalues ---    0.25450   0.26364   0.27325   0.28261   0.30604
     Eigenvalues ---    0.30661   0.31206   0.31688   0.31918   0.34000
     Eigenvalues ---    0.34314   0.34825   0.34884   0.35013   0.35044
     Eigenvalues ---    0.35190   0.35233   0.35298   0.35391   0.35511
     Eigenvalues ---    0.35657   0.35760   0.35831   0.36129   0.36165
     Eigenvalues ---    0.36244   0.36341   0.38413   0.46888   0.47082
     Eigenvalues ---    0.47618   0.47915   0.48640   0.50193   0.55010
     Eigenvalues ---    0.55076   0.76971   0.81514   0.89006
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-1.33578279D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.43D-05 SmlDif=  1.00D-05
 RMS Error=  0.9872617179D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.80696    0.56985   -0.34025   -0.03787    0.00132
 Iteration  1 RMS(Cart)=  0.00084348 RMS(Int)=  0.00000026
 Iteration  2 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000022
 ITry= 1 IFail=0 DXMaxC= 3.98D-03 DCOld= 1.00D+10 DXMaxT= 2.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91607   0.00000  -0.00001   0.00000  -0.00001   2.91606
    R2        2.86288   0.00000   0.00000   0.00000   0.00000   2.86288
    R3        2.78566   0.00000   0.00000   0.00000   0.00000   2.78566
    R4        2.05344   0.00000   0.00000   0.00000   0.00000   2.05344
    R5        2.88140   0.00000   0.00000   0.00000   0.00000   2.88140
    R6        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
    R7        2.05588   0.00000   0.00000   0.00000   0.00000   2.05588
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05260   0.00000   0.00000   0.00000   0.00000   2.05260
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28092   0.00000   0.00001   0.00000   0.00001   2.28093
   R15        2.47082   0.00000  -0.00001   0.00000  -0.00001   2.47081
   R16        1.90526   0.00000   0.00000   0.00000   0.00000   1.90526
   R17        1.90915   0.00000   0.00000   0.00000   0.00000   1.90915
   R18        3.82462   0.00000  -0.00003   0.00000  -0.00003   3.82459
   R19        3.84500   0.00000  -0.00006   0.00000  -0.00007   3.84493
   R20        3.90336   0.00000   0.00011   0.00000   0.00012   3.90348
   R21        4.32342   0.00000   0.00003  -0.00001   0.00001   4.32344
   R22        2.05108   0.00000   0.00000   0.00000   0.00000   2.05108
   R23        2.05179   0.00000   0.00000   0.00000   0.00000   2.05179
   R24        2.05338   0.00000   0.00000   0.00000   0.00000   2.05338
   R25        2.87971   0.00000   0.00000   0.00000   0.00000   2.87971
   R26        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R27        2.88283   0.00000  -0.00001   0.00000  -0.00001   2.88282
   R28        2.90756   0.00000  -0.00002   0.00000  -0.00002   2.90754
   R29        2.05478   0.00000   0.00001   0.00000   0.00001   2.05478
   R30        2.05265   0.00000   0.00000   0.00000   0.00000   2.05265
   R31        2.04942   0.00000   0.00000   0.00000   0.00000   2.04942
   R32        2.45207   0.00000   0.00000   0.00000   0.00000   2.45207
   R33        1.81628   0.00000   0.00000   0.00000   0.00000   1.81628
   R34        2.78341   0.00000   0.00000   0.00000  -0.00001   2.78341
   R35        2.85166   0.00000   0.00001   0.00001   0.00002   2.85168
   R36        2.05323   0.00000   0.00001   0.00000   0.00001   2.05324
   R37        1.90370   0.00000   0.00000   0.00000   0.00000   1.90370
   R38        1.90764   0.00000   0.00001   0.00000   0.00001   1.90765
   R39        2.29665   0.00000   0.00000   0.00000   0.00000   2.29665
   R40        1.81493   0.00000   0.00000   0.00000   0.00000   1.81493
    A1        2.02295   0.00000   0.00003   0.00000   0.00003   2.02299
    A2        1.96036   0.00000   0.00001   0.00000   0.00001   1.96037
    A3        1.89531   0.00000   0.00000   0.00000   0.00000   1.89530
    A4        1.88091   0.00000  -0.00002   0.00000  -0.00002   1.88089
    A5        1.82853   0.00000  -0.00002   0.00000  -0.00002   1.82851
    A6        1.86527   0.00000  -0.00001   0.00000  -0.00001   1.86526
    A7        1.97292   0.00000  -0.00001   0.00000  -0.00001   1.97291
    A8        1.96892   0.00000   0.00001   0.00000   0.00001   1.96893
    A9        1.81240   0.00000   0.00000   0.00000   0.00000   1.81240
   A10        1.94872   0.00000   0.00000   0.00000   0.00000   1.94873
   A11        1.86597   0.00000   0.00000   0.00000   0.00000   1.86597
   A12        1.88444   0.00000   0.00000   0.00000   0.00000   1.88444
   A13        1.94101   0.00000   0.00000   0.00000   0.00000   1.94101
   A14        1.90807   0.00000   0.00000   0.00000   0.00000   1.90807
   A15        1.95284   0.00000   0.00000   0.00000   0.00000   1.95284
   A16        1.88217   0.00000   0.00000   0.00000   0.00000   1.88217
   A17        1.89129   0.00000   0.00000   0.00000   0.00000   1.89129
   A18        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A19        1.96709   0.00000   0.00000   0.00000   0.00000   1.96709
   A20        1.94298   0.00000   0.00000   0.00000   0.00000   1.94298
   A21        1.91565   0.00000   0.00000   0.00000  -0.00001   1.91564
   A22        1.88672   0.00000   0.00000   0.00000   0.00001   1.88673
   A23        1.86885   0.00000   0.00000   0.00000   0.00000   1.86885
   A24        1.87900   0.00000   0.00000   0.00000   0.00000   1.87900
   A25        2.14728   0.00000  -0.00002   0.00000  -0.00002   2.14727
   A26        1.99250   0.00000   0.00002   0.00000   0.00001   1.99252
   A27        2.14264   0.00000   0.00000   0.00000   0.00000   2.14265
   A28        1.90086   0.00000   0.00000   0.00000   0.00000   1.90086
   A29        1.92302   0.00000   0.00001   0.00000   0.00001   1.92302
   A30        1.99197   0.00000  -0.00005   0.00000  -0.00005   1.99193
   A31        1.85504   0.00000   0.00001   0.00000   0.00001   1.85505
   A32        1.92012   0.00000  -0.00001   0.00000  -0.00001   1.92011
   A33        1.86787   0.00000   0.00005  -0.00001   0.00004   1.86791
   A34        1.57977   0.00000   0.00009  -0.00001   0.00007   1.57984
   A35        1.65947   0.00000  -0.00004   0.00000  -0.00004   1.65944
   A36        1.39734   0.00000  -0.00003   0.00000  -0.00003   1.39731
   A37        1.66549   0.00000   0.00003   0.00000   0.00003   1.66552
   A38        2.76973   0.00000  -0.00036   0.00003  -0.00033   2.76940
   A39        1.88791   0.00000   0.00000   0.00000   0.00000   1.88791
   A40        1.94408   0.00000   0.00001   0.00000   0.00001   1.94409
   A41        1.88609   0.00000   0.00000   0.00000   0.00000   1.88608
   A42        1.95338   0.00000  -0.00002   0.00000  -0.00002   1.95336
   A43        1.87445   0.00000   0.00001   0.00000   0.00001   1.87446
   A44        1.91535   0.00000   0.00001   0.00000   0.00001   1.91536
   A45        1.88442   0.00000   0.00001   0.00000   0.00002   1.88444
   A46        1.88720   0.00000   0.00001   0.00001   0.00002   1.88721
   A47        1.83914   0.00000   0.00001   0.00001   0.00002   1.83916
   A48        1.95031   0.00000  -0.00003   0.00000  -0.00003   1.95028
   A49        1.93099   0.00000   0.00002   0.00000   0.00002   1.93101
   A50        1.96602   0.00000  -0.00002  -0.00001  -0.00003   1.96599
   A51        1.96088   0.00000  -0.00003   0.00000  -0.00003   1.96086
   A52        1.95825   0.00000   0.00001  -0.00001   0.00001   1.95826
   A53        1.91216   0.00000   0.00001   0.00000   0.00001   1.91217
   A54        1.88546   0.00000   0.00001   0.00000   0.00001   1.88547
   A55        1.86563   0.00000  -0.00002   0.00000  -0.00002   1.86561
   A56        1.87732   0.00000   0.00001   0.00000   0.00001   1.87733
   A57        1.93372   0.00000  -0.00001   0.00000  -0.00001   1.93372
   A58        2.00512   0.00000   0.00002  -0.00001   0.00001   2.00513
   A59        1.97091   0.00000   0.00007   0.00002   0.00008   1.97100
   A60        1.88694   0.00000   0.00003   0.00000   0.00004   1.88697
   A61        1.87755   0.00000  -0.00003   0.00000  -0.00003   1.87752
   A62        1.88391   0.00000  -0.00004  -0.00001  -0.00005   1.88387
   A63        1.82961   0.00000  -0.00006   0.00000  -0.00006   1.82955
   A64        1.98764   0.00000  -0.00004   0.00000  -0.00004   1.98759
   A65        1.89767   0.00000   0.00003   0.00000   0.00003   1.89770
   A66        1.85089   0.00000  -0.00001   0.00000  -0.00001   1.85088
   A67        1.93437   0.00000   0.00002  -0.00001   0.00001   1.93439
   A68        1.93388   0.00000  -0.00004   0.00000  -0.00004   1.93384
   A69        1.85275   0.00000   0.00005   0.00001   0.00006   1.85280
   A70        2.00326   0.00000   0.00002   0.00000   0.00002   2.00329
   A71        2.14153   0.00000   0.00000   0.00000   0.00000   2.14153
   A72        2.13801   0.00000  -0.00002   0.00000  -0.00003   2.13799
   A73        2.00409   0.00000  -0.00005   0.00000  -0.00005   2.00404
   A74        1.91944   0.00000   0.00001   0.00000   0.00000   1.91945
   A75        2.97710   0.00000   0.00005  -0.00001   0.00004   2.97714
   A76        3.05774   0.00000  -0.00010   0.00002  -0.00008   3.05766
    D1       -1.35685   0.00000   0.00000   0.00001   0.00001  -1.35684
    D2        0.87490   0.00000   0.00001   0.00001   0.00002   0.87491
    D3        2.91062   0.00000   0.00000   0.00001   0.00001   2.91063
    D4        2.75371   0.00000  -0.00001   0.00001  -0.00001   2.75371
    D5       -1.29772   0.00000  -0.00001   0.00001   0.00000  -1.29772
    D6        0.73800   0.00000  -0.00001   0.00001   0.00000   0.73800
    D7        0.69461   0.00000   0.00000   0.00000   0.00000   0.69461
    D8        2.92636   0.00000   0.00000   0.00001   0.00001   2.92637
    D9       -1.32110   0.00000   0.00000   0.00001   0.00001  -1.32110
   D10       -2.38084   0.00000  -0.00017   0.00001  -0.00015  -2.38099
   D11        0.80148   0.00000  -0.00015   0.00002  -0.00014   0.80134
   D12       -0.16778   0.00000  -0.00014   0.00002  -0.00013  -0.16790
   D13        3.01454   0.00000  -0.00013   0.00002  -0.00011   3.01443
   D14        1.81416   0.00000  -0.00017   0.00002  -0.00015   1.81401
   D15       -1.28670   0.00000  -0.00016   0.00002  -0.00014  -1.28684
   D16       -1.38352   0.00000   0.00016   0.00001   0.00017  -1.38335
   D17        0.64482   0.00000   0.00018   0.00001   0.00018   0.64500
   D18        2.74661   0.00000   0.00021   0.00000   0.00021   2.74682
   D19        2.65052   0.00000   0.00013   0.00000   0.00013   2.65065
   D20       -1.60433   0.00000   0.00014   0.00000   0.00014  -1.60419
   D21        0.49746   0.00000   0.00018  -0.00001   0.00017   0.49763
   D22        0.69329   0.00000   0.00016   0.00000   0.00016   0.69345
   D23        2.72162   0.00000   0.00017   0.00000   0.00018   2.72180
   D24       -1.45977   0.00000   0.00021  -0.00001   0.00020  -1.45957
   D25       -0.90312   0.00000  -0.00001   0.00000  -0.00001  -0.90313
   D26       -2.97954   0.00000  -0.00001   0.00000  -0.00001  -2.97955
   D27        1.21467   0.00000  -0.00001   0.00000  -0.00001   1.21466
   D28        3.13781   0.00000  -0.00002   0.00000  -0.00002   3.13780
   D29        1.06139   0.00000  -0.00002   0.00000  -0.00002   1.06137
   D30       -1.02759   0.00000  -0.00002   0.00000  -0.00002  -1.02761
   D31        1.08036   0.00000  -0.00002   0.00000  -0.00001   1.08035
   D32       -0.99606   0.00000  -0.00001   0.00000  -0.00001  -0.99607
   D33       -3.08504   0.00000  -0.00002   0.00000  -0.00002  -3.08505
   D34        0.92154   0.00000  -0.00001   0.00004   0.00003   0.92157
   D35       -1.20185   0.00000  -0.00001   0.00003   0.00003  -1.20183
   D36        3.00276   0.00000  -0.00001   0.00004   0.00003   3.00278
   D37       -3.11727   0.00000  -0.00001   0.00004   0.00003  -3.11723
   D38        1.04252   0.00000  -0.00001   0.00004   0.00003   1.04255
   D39       -1.03605   0.00000  -0.00001   0.00004   0.00003  -1.03602
   D40       -1.07093   0.00000  -0.00001   0.00004   0.00003  -1.07090
   D41        3.08886   0.00000  -0.00001   0.00003   0.00003   3.08889
   D42        1.01028   0.00000  -0.00001   0.00004   0.00003   1.01031
   D43        3.09570   0.00000  -0.00002   0.00000  -0.00002   3.09568
   D44       -0.00529   0.00000   0.00000   0.00000   0.00000  -0.00529
   D45       -2.13655   0.00000  -0.00021   0.00004  -0.00017  -2.13672
   D46        1.36429   0.00000   0.00016   0.00001   0.00017   1.36445
   D47        2.00403   0.00000  -0.00016   0.00003  -0.00013   2.00391
   D48       -0.77831   0.00000   0.00021   0.00000   0.00020  -0.77811
   D49       -0.00423   0.00000  -0.00019   0.00003  -0.00016  -0.00438
   D50       -2.78657   0.00000   0.00017   0.00000   0.00018  -2.78640
   D51       -2.25017   0.00000  -0.00095   0.00008  -0.00087  -2.25104
   D52        1.85699   0.00000  -0.00105   0.00010  -0.00096   1.85603
   D53       -0.16660   0.00000  -0.00106   0.00008  -0.00098  -0.16758
   D54        1.82502   0.00000  -0.00088   0.00007  -0.00082   1.82420
   D55       -0.35101   0.00000  -0.00099   0.00008  -0.00090  -0.35191
   D56       -2.37460   0.00000  -0.00100   0.00007  -0.00093  -2.37552
   D57       -0.17024   0.00000  -0.00094   0.00007  -0.00087  -0.17111
   D58       -2.34627   0.00000  -0.00104   0.00009  -0.00095  -2.34722
   D59        1.91333   0.00000  -0.00105   0.00008  -0.00097   1.91236
   D60       -0.16940   0.00000  -0.00076   0.00004  -0.00072  -0.17013
   D61       -2.33554   0.00000  -0.00078   0.00005  -0.00073  -2.33627
   D62        1.96181   0.00000  -0.00085   0.00004  -0.00081   1.96100
   D63        2.60534   0.00000  -0.00114   0.00007  -0.00107   2.60427
   D64        0.43920   0.00000  -0.00116   0.00008  -0.00108   0.43812
   D65       -1.54664   0.00000  -0.00122   0.00007  -0.00115  -1.54779
   D66       -3.11321   0.00000   0.00038  -0.00005   0.00032  -3.11288
   D67        0.11224   0.00000   0.00048  -0.00007   0.00040   0.11265
   D68       -1.27239   0.00000   0.00023  -0.00006   0.00017  -1.27222
   D69       -1.03778   0.00000   0.00010   0.00000   0.00011  -1.03768
   D70       -3.11097   0.00000   0.00010   0.00000   0.00009  -3.11088
   D71        0.96645   0.00000   0.00014   0.00001   0.00015   0.96660
   D72        3.12940   0.00000   0.00011   0.00000   0.00012   3.12952
   D73        1.05622   0.00000   0.00011   0.00000   0.00010   1.05632
   D74       -1.14955   0.00000   0.00015   0.00001   0.00016  -1.14939
   D75        1.05013   0.00000   0.00011   0.00000   0.00011   1.05024
   D76       -1.02306   0.00000   0.00010   0.00000   0.00010  -1.02296
   D77        3.05436   0.00000   0.00014   0.00001   0.00015   3.05451
   D78       -3.11228   0.00000   0.00031  -0.00004   0.00028  -3.11200
   D79        1.04243   0.00000   0.00031  -0.00003   0.00028   1.04271
   D80       -1.04141   0.00000   0.00028  -0.00003   0.00025  -1.04116
   D81       -1.04074   0.00000   0.00032  -0.00003   0.00029  -1.04045
   D82        3.11397   0.00000   0.00032  -0.00003   0.00029   3.11426
   D83        1.03013   0.00000   0.00029  -0.00003   0.00026   1.03039
   D84        1.14577   0.00000   0.00030  -0.00004   0.00026   1.14603
   D85       -0.98270   0.00000   0.00030  -0.00004   0.00026  -0.98244
   D86       -3.06654   0.00000   0.00027  -0.00004   0.00023  -3.06631
   D87       -3.13954   0.00000   0.00020   0.00006   0.00025  -3.13929
   D88       -0.97726   0.00000   0.00022   0.00007   0.00029  -0.97697
   D89        1.03883   0.00000   0.00021   0.00007   0.00028   1.03911
   D90        1.11115   0.00000   0.00017   0.00005   0.00022   1.11137
   D91       -3.00975   0.00000   0.00019   0.00006   0.00025  -3.00949
   D92       -0.99366   0.00000   0.00018   0.00007   0.00025  -0.99341
   D93       -1.08583   0.00000   0.00021   0.00006   0.00027  -1.08556
   D94        1.07645   0.00000   0.00023   0.00007   0.00031   1.07676
   D95        3.09254   0.00000   0.00022   0.00008   0.00030   3.09284
   D96        3.10156   0.00000  -0.00008  -0.00001  -0.00010   3.10147
   D97       -0.01112   0.00000  -0.00002   0.00000  -0.00002  -0.01114
   D98        2.40268   0.00000   0.00097   0.00001   0.00097   2.40365
   D99       -1.73428   0.00000   0.00099   0.00000   0.00099  -1.73329
   D100       0.31790   0.00000   0.00103   0.00001   0.00104   0.31895
   D101       0.19169   0.00000   0.00089  -0.00001   0.00088   0.19257
   D102       2.33792   0.00000   0.00091  -0.00001   0.00090   2.33881
   D103      -1.89308   0.00000   0.00096  -0.00001   0.00095  -1.89213
   D104      -1.77403   0.00000   0.00099   0.00000   0.00099  -1.77304
   D105       0.37219   0.00000   0.00101  -0.00001   0.00101   0.37320
   D106       2.42438   0.00000   0.00106   0.00000   0.00106   2.42543
   D107       0.83168   0.00000  -0.00052  -0.00005  -0.00057   0.83111
   D108      -2.33876   0.00000  -0.00059  -0.00006  -0.00065  -2.33940
   D109       3.06261   0.00000  -0.00048  -0.00004  -0.00052   3.06209
   D110      -0.10783   0.00000  -0.00054  -0.00006  -0.00060  -0.10842
   D111      -1.21842   0.00000  -0.00056  -0.00005  -0.00062  -1.21904
   D112       1.89432   0.00000  -0.00063  -0.00007  -0.00069   1.89363
   D113       3.07984   0.00000  -0.00015   0.00008  -0.00007   3.07977
   D114      -0.03063   0.00000  -0.00008   0.00009   0.00002  -0.03062
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.003976     0.001800     NO 
 RMS     Displacement     0.000843     0.001200     YES
 Predicted change in Energy=-1.048806D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 10:31:52 2021, MaxMem=  4294967296 cpu:        48.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.701547    0.215516    0.090598
      2          6           0       -3.902792   -0.696716    0.416240
      3          6           0       -5.149565   -0.352641   -0.391289
      4          1           0       -5.387944    0.704285   -0.314942
      5          1           0       -5.994511   -0.912942   -0.003687
      6          1           0       -5.033442   -0.601432   -1.439065
      7          6           0       -3.561706   -2.180675    0.320326
      8          1           0       -2.689031   -2.449474    0.909649
      9          1           0       -3.379102   -2.478322   -0.708202
     10          1           0       -4.391519   -2.772428    0.691765
     11          6           0       -1.963410   -0.095755   -1.195250
     12          8           0       -0.759168   -0.108649   -1.275974
     13          7           0       -1.710769    0.247351    1.181624
     14          1           0       -2.039502    0.869722    1.903496
     15          1           0       -1.632621   -0.665116    1.608196
     16         29           0        0.149078    0.788307    0.594727
     17          1           0        4.561908   -1.380327    0.121280
     18          1           0        5.453074    0.912851   -0.119411
     19          1           0        4.444218    1.174603   -1.536819
     20          6           0        4.951441    0.417426   -0.945118
     21          6           0        3.989524   -0.654902   -0.448099
     22          1           0        2.740634   -0.714000   -2.239131
     23          6           0        3.312170   -1.385759   -1.603201
     24          1           0        2.645155   -2.170340   -1.257670
     25          8           0        2.769240   -2.127449    1.678589
     26          6           0        2.980439   -0.058457    0.548541
     27          1           0        5.708997   -0.034151   -1.576715
     28          7           0        2.082100    0.963370   -0.015670
     29          6           0        2.119781   -1.105784    1.211552
     30          8           0        0.915917   -0.984806    1.326067
     31          1           0        2.172413   -2.739192    2.118305
     32          1           0        4.065244   -1.849385   -2.230964
     33         17           0       -0.315285    3.025972    0.487270
     34          1           0       -4.127034   -0.470409    1.456468
     35          1           0       -3.063146    1.232269   -0.036803
     36          8           0       -2.743798   -0.302564   -2.223728
     37          1           0       -2.215430   -0.453128   -3.011485
     38          1           0        3.538191    0.398375    1.361414
     39          1           0        2.408925    1.889947    0.206781
     40          1           0        2.062757    0.906697   -1.023378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543114   0.000000
     3  C    2.558869   1.524773   0.000000
     4  H    2.760450   2.168665   1.086161   0.000000
     5  H    3.482229   2.144384   1.085406   1.755057   0.000000
     6  H    2.906029   2.174765   1.083151   1.759040   1.755278
     7  C    2.556243   1.525671   2.523767   3.472997   2.762368
     8  H    2.788041   2.188339   3.484735   4.327811   3.757834
     9  H    2.890316   2.170885   2.784509   3.784057   3.128438
    10  H    3.484998   2.150197   2.757355   3.754178   2.551652
    11  C    1.514971   2.592152   3.296047   3.625250   4.282218
    12  O    2.396964   3.618257   4.485285   4.796875   5.447424
    13  N    1.474107   2.506400   3.828755   3.996263   4.593658
    14  H    2.037864   2.852632   4.053726   4.020062   4.738917
    15  H    2.054561   2.564261   4.057644   4.435783   4.656788
    16  Cu   2.950983   4.319121   5.509048   5.611878   6.402815
    17  H    7.436763   8.497381   9.779140  10.175238  10.567500
    18  H    8.187076   9.508409  10.681354  10.844787  11.592848
    19  H    7.391230   8.774329   9.781890   9.918951  10.755250
    20  C    7.725394   9.027295  10.145445  10.362543  11.066619
    21  C    6.768919   7.939615   9.144263   9.476394   9.997253
    22  H    5.992409   7.154467   8.111741   8.472769   9.018844
    23  C    6.449638   7.523869   8.610286   9.039905   9.454963
    24  H    6.008107   6.917308   8.050609   8.583873   8.820281
    25  O    6.159603   6.939490   8.375070   8.861858   9.006021
    26  C    5.706990   6.914025   8.189431   8.447320   9.032432
    27  H    8.577850   9.838564  10.927718  11.192830  11.841401
    28  N    4.842918   6.225862   7.360024   7.480524   8.291703
    29  C    5.123239   6.088616   7.481959   7.872260   8.207054
    30  O    4.006645   4.912304   6.335536   6.729383   7.037572
    31  H    6.049577   6.631504   8.099694   8.656629   8.633464
    32  H    7.446000   8.475018   9.515112   9.977732  10.345838
    33  Cl   3.708135   5.170461   5.962983   5.636102   6.928903
    34  H    2.090002   1.087922   2.115099   2.471375   2.411506
    35  H    1.086633   2.152031   2.644002   2.400170   3.632620
    36  O    2.371982   2.909992   3.024576   3.413022   3.983501
    37  H    3.210344   3.828292   3.935056   4.321550   4.851776
    38  H    6.370459   7.580291   8.894555   9.087334   9.718821
    39  H    5.379046   6.824402   7.906811   7.903743   8.861051
    40  H    4.941383   6.342807   7.348677   7.487042   8.322886
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784865   0.000000
     8  H    3.798418   1.086792   0.000000
     9  H    2.606476   1.086190   1.759111   0.000000
    10  H    3.108974   1.084771   1.746494   1.752539   0.000000
    11  C    3.120937   3.032888   3.239925   2.813899   4.076900
    12  O    4.305676   3.833495   3.739088   3.577957   4.915454
    13  N    4.316086   3.172241   2.881637   3.712691   4.067610
    14  H    4.722359   3.758783   3.525150   4.452515   4.501725
    15  H    4.566775   2.770721   2.188128   3.421055   3.590561
    16  Cu   5.738135   4.760259   4.317090   4.981621   5.771072
    17  H    9.752543   8.165371   7.371615   8.059360   9.078946
    18  H   10.677150   9.540939   8.868938   9.479138  10.543021
    19  H    9.643126   8.877031   8.366742   8.673800   9.930553
    20  C   10.048878   8.990281   8.368757   8.822667  10.007271
    21  C    9.077378   7.742063   7.047486   7.595339   8.719237
    22  H    7.815947   6.958552   6.512138   6.550401   7.980907
    23  C    8.383994   7.182063   6.592444   6.838702   8.156994
    24  H    7.839338   6.404319   5.764436   6.057099   7.326499
    25  O    8.539926   6.475228   5.521565   6.604695   7.257154
    26  C    8.274520   6.881537   6.163623   6.919459   7.856966
    27  H   10.758287   9.703208   9.085298   9.451023  10.708155
    28  N    7.423314   6.469193   5.938637   6.492271   7.507622
    29  C    7.645177   5.850553   5.002131   5.983898   6.741284
    30  O    6.571742   4.742438   3.913349   4.981569   5.636205
    31  H    8.315602   6.035295   5.017810   6.235104   6.717241
    32  H    9.217948   8.049174   7.472869   7.624477   8.995065
    33  Cl   6.255384   6.138102   5.982774   6.411973   7.090765
    34  H    3.036915   2.129654   2.506704   3.045803   2.440085
    35  H    3.034941   3.467605   3.819812   3.784058   4.281703
    36  O    2.438747   3.266265   3.798720   2.726602   4.161167
    37  H    3.230431   3.987209   4.425492   3.280344   4.881452
    38  H    9.072772   7.625215   6.862407   7.772236   8.566372
    39  H    8.019014   7.227121   6.731549   7.308914   8.259479
    40  H    7.266587   6.555302   6.130249   6.416504   7.624654
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207014   0.000000
    13  N    2.414762   2.659336   0.000000
    14  H    3.246561   3.564477   1.008222   0.000000
    15  H    2.879740   3.064477   1.010281   1.615080   0.000000
    16  Cu   2.906577   2.264722   2.023885   2.551350   2.512770
    17  H    6.779614   5.646534   6.566593   7.198447   6.410510
    18  H    7.561676   6.401019   7.311376   7.760973   7.462016
    19  H    6.541267   5.365631   6.792171   7.346247   7.085454
    20  C    6.938378   5.744326   6.995498   7.562570   7.144312
    21  C    6.025638   4.851170   5.996949   6.648582   5.986399
    22  H    4.857978   3.680046   5.695677   6.520677   5.824919
    23  C    5.446309   4.279472   5.970947   6.784137   5.939980
    24  H    5.054372   3.979990   5.547022   6.417239   5.364537
    25  O    5.897856   5.025402   5.094813   5.670769   4.638938
    26  C    5.242504   4.161254   4.743600   5.281782   4.771921
    27  H    7.682131   6.475581   7.920896   8.542136   8.027523
    28  N    4.345032   3.287916   4.041292   4.547479   4.368988
    29  C    4.846164   3.933245   4.062632   4.656291   3.798952
    30  O    3.929119   3.216237   2.904918   3.536552   2.583959
    31  H    5.922199   5.199525   4.987575   5.550733   4.363518
    32  H    6.363379   5.217003   7.028825   7.858449   6.971894
    33  Cl   3.910546   3.623798   3.185944   3.102908   4.076271
    34  H    3.442854   4.351969   2.535559   2.520630   2.506597
    35  H    2.077273   2.939714   2.069674   2.223520   2.890068
    36  O    1.307495   2.207849   3.600830   4.347903   4.006221
    37  H    1.868138   2.291585   4.281065   5.092928   4.661122
    38  H    6.086733   5.067562   5.254209   5.623761   5.284810
    39  H    5.002601   4.028617   4.540959   4.869107   4.982610
    40  H    4.152646   3.009650   4.419984   5.039493   4.801208
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939656   0.000000
    18  H    5.353305   2.471998   0.000000
    19  H    4.810503   3.048083   1.759361   0.000000
    20  C    5.056814   2.126231   1.085759   1.086601   0.000000
    21  C    4.233127   1.085383   2.169761   2.176958   1.523877
    22  H    4.123571   3.054926   3.807517   2.638609   2.800404
    23  C    4.422963   2.129720   3.474004   2.800248   2.524234
    24  H    4.291313   2.489893   4.322743   3.808306   3.480399
    25  O    4.067141   2.489390   4.436124   4.903871   4.257022
    26  C    2.955629   2.104980   2.739256   2.830515   2.518399
    27  H    6.025304   2.451772   1.756714   1.749956   1.084770
    28  N    2.034651   3.414839   3.372948   2.817466   3.065135
    29  C    2.802093   2.688504   4.117911   4.261070   3.871653
    30  O    2.065631   3.860208   5.126042   5.030713   4.838388
    31  H    4.342629   3.397691   5.395138   5.817114   5.203056
    32  H    5.502572   2.449437   3.743618   3.125694   2.752668
    33  Cl   2.287865   6.583042   6.173111   5.493393   6.049352
    34  H    4.540055   8.837896   9.806899   9.226711   9.432634
    35  H    3.303682   8.061767   8.522608   7.655970   8.106948
    36  O    4.183590   7.748160   8.549508   7.370308   7.833897
    37  H    4.487407   7.523712   8.308787   7.012493   7.509447
    38  H    3.496562   2.397855   2.474733   3.134194   2.705131
    39  H    2.543820   3.916292   3.213715   2.773856   3.155880
    40  H    2.508873   3.575818   3.508767   2.450868   2.930872
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184265   0.000000
    23  C    1.525523   1.087345   0.000000
    24  H    2.181578   1.758780   1.086218   0.000000
    25  O    2.860121   4.164995   3.408082   2.939193   0.000000
    26  C    1.538601   2.873736   2.549857   2.799083   2.366927
    27  H    2.148416   3.116435   2.751785   3.748629   4.860151
    28  N    2.538518   2.861995   3.090588   3.417563   3.591078
    29  C    2.540409   3.527912   3.069693   2.739773   1.297582
    30  O    3.564206   4.014170   3.805707   3.327379   2.205609
    31  H    3.772609   4.838545   4.120732   3.456050   0.961135
    32  H    2.147354   1.744637   1.084507   1.751275   4.128141
    33  Cl   5.740657   5.546107   6.082094   6.229822   6.123013
    34  H    8.339061   7.802670   8.095752   7.491252   7.096035
    35  H    7.312369   6.505541   7.067696   6.756697   6.946005
    36  O    6.972419   5.499865   6.183293   5.784693   6.996561
    37  H    6.716630   5.022665   5.779917   5.445179   7.046068
    38  H    2.141830   3.851935   3.467443   3.775634   2.659262
    39  H    3.066500   3.587904   3.849953   4.322771   4.293660
    40  H    2.545972   2.136406   2.674431   3.140419   4.123807
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458661   0.000000
    28  N    1.472915   4.072627   0.000000
    29  C    1.509043   4.669614   2.406012   0.000000
    30  O    2.392681   5.683617   2.637353   1.215335   0.000000
    31  H    3.209891   5.786003   4.274455   1.868955   2.298759
    32  H    3.479925   2.534766   4.092919   4.023517   4.828895
    33  Cl   4.514338   7.065151   3.202300   4.850313   4.278526
    34  H    7.177061  10.302331   6.540356   6.283819   5.070795
    35  H    6.207537   8.995867   5.152310   5.821306   4.754553
    36  O    6.364900   8.481769   5.455951   6.008387   5.143930
    37  H    6.310833   8.064158   5.426798   6.087205   5.376093
    38  H    1.086529   3.678597   2.082254   2.072882   2.964922
    39  H    2.059055   4.215861   1.007394   3.172944   3.427256
    40  H    2.060241   3.806106   1.009486   3.008030   3.226905
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.826044   0.000000
    33  Cl   6.487375   7.095558   0.000000
    34  H    6.728183   9.089123   5.262458   0.000000
    35  H    6.915784   8.069998   3.323065   2.502165   0.000000
    36  O    6.997109   6.982532   4.932174   3.935145   2.690788
    37  H    7.126991   6.481174   5.287342   4.859746   3.522487
    38  H    3.504648   4.270292   4.745279   7.714888   6.799120
    39  H    5.013859   4.761155   2.964885   7.060578   5.516831
    40  H    4.814010   3.614444   3.525404   6.808786   5.230124
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960418   0.000000
    38  H    7.266908   7.276776   0.000000
    39  H    6.104509   6.101795   2.198456   0.000000
    40  H    5.099620   4.909641   2.850006   1.612422   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.68D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.719922    0.169287   -0.069709
      2          6           0        3.911057   -0.722868   -0.477698
      3          6           0        5.176781   -0.430168    0.320552
      4          1           0        5.416120    0.629155    0.303281
      5          1           0        6.011221   -0.966835   -0.119681
      6          1           0        5.083886   -0.742210    1.353613
      7          6           0        3.568368   -2.209496   -0.464558
      8          1           0        2.681807   -2.440815   -1.049038
      9          1           0        3.408445   -2.569051    0.547842
     10          1           0        4.387965   -2.778524   -0.890232
     11          6           0        2.010432   -0.218870    1.211344
     12          8           0        0.808309   -0.235190    1.318663
     13          7           0        1.704654    0.268763   -1.133819
     14          1           0        2.018497    0.933570   -1.823779
     15          1           0        1.614435   -0.615915   -1.613270
     16         29           0       -0.139934    0.775214   -0.472673
     17          1           0       -4.546493   -1.412859   -0.031347
     18          1           0       -5.425958    0.862473    0.368877
     19          1           0       -4.384423    1.036125    1.776144
     20          6           0       -4.906958    0.317036    1.151188
     21          6           0       -3.959406   -0.724182    0.567910
     22          1           0       -2.670233   -0.893846    2.322978
     23          6           0       -3.257848   -1.524902    1.660560
     24          1           0       -2.600920   -2.287779    1.252720
     25          8           0       -2.791691   -2.065869   -1.671868
     26          6           0       -2.971711   -0.069336   -0.413380
     27          1           0       -5.651118   -0.171270    1.771276
     28          7           0       -2.058098    0.915109    0.191314
     29          6           0       -2.129105   -1.075359   -1.158459
     30          8           0       -0.927847   -0.949096   -1.292904
     31          1           0       -2.206627   -2.650404   -2.161562
     32          1           0       -3.997646   -2.025006    2.275986
     33         17           0        0.332597    3.001603   -0.239792
     34          1           0        4.112156   -0.433859   -1.507070
     35          1           0        3.086980    1.175944    0.111070
     36          8           0        2.813483   -0.488926    2.207197
     37          1           0        2.302791   -0.686575    2.996202
     38          1           0       -3.546626    0.436866   -1.183950
     39          1           0       -2.387480    1.853919    0.033241
     40          1           0       -2.015972    0.797103    1.192994
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5188702      0.1925909      0.1748589
 Leave Link  202 at Fri Aug  6 10:31:53 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.7605928101 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.59%
 GePol: Cavity surface area                          =    371.053 Ang**2
 GePol: Cavity volume                                =    401.628 Ang**3
 Leave Link  301 at Fri Aug  6 10:31:53 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 10:31:55 2021, MaxMem=  4294967296 cpu:        35.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 10:31:55 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5458.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000071    0.000017    0.000006 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Fri Aug  6 10:31:57 2021, MaxMem=  4294967296 cpu:        19.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2757.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.10D-15 for   2317    842.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2757.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.06D-12 for   2479   2465.
 E= -2905.10971335081    
 DIIS: error= 2.25D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10971335081     IErMin= 1 ErrMin= 2.25D-05
 ErrMax= 2.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 3.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=7.41D-03              OVMax= 1.71D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.13D-05    CP:  9.99D-01
 E= -2905.10971467494     Delta-E=       -0.000001324127 Rises=F Damp=F
 DIIS: error= 5.50D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10971467494     IErMin= 2 ErrMin= 5.50D-06
 ErrMax= 5.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.870D-01 0.109D+01
 Coeff:     -0.870D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.05D-06 MaxDP=8.72D-04 DE=-1.32D-06 OVMax= 4.46D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  9.99D-01  1.10D+00
 E= -2905.10971470995     Delta-E=       -0.000000035013 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10971470995     IErMin= 3 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-01 0.510D+00 0.548D+00
 Coeff:     -0.581D-01 0.510D+00 0.548D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.21D-07 MaxDP=1.79D-04 DE=-3.50D-08 OVMax= 1.99D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.74D-07    CP:  9.99D-01  1.10D+00  8.66D-01
 E= -2905.10971472162     Delta-E=       -0.000000011669 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971472162     IErMin= 4 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 6.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.575D-02 0.263D-02 0.166D+00 0.838D+00
 Coeff:     -0.575D-02 0.263D-02 0.166D+00 0.838D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=3.69D-05 DE=-1.17D-08 OVMax= 1.24D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  9.99D-01  1.10D+00  9.23D-01  1.09D+00
 E= -2905.10971472267     Delta-E=       -0.000000001042 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971472267     IErMin= 5 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 3.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-02-0.472D-01 0.434D-01 0.480D+00 0.521D+00
 Coeff:      0.214D-02-0.472D-01 0.434D-01 0.480D+00 0.521D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.32D-08 MaxDP=1.35D-05 DE=-1.04D-09 OVMax= 7.63D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.99D-08    CP:  9.99D-01  1.10D+00  9.28D-01  1.12D+00  9.38D-01
 E= -2905.10971472309     Delta-E=       -0.000000000428 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971472309     IErMin= 6 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 1.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.125D-01-0.964D-02 0.217D-01 0.134D+00 0.866D+00
 Coeff:      0.120D-02-0.125D-01-0.964D-02 0.217D-01 0.134D+00 0.866D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.40D-08 MaxDP=1.57D-05 DE=-4.28D-10 OVMax= 1.04D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.07D-08    CP:  9.99D-01  1.10D+00  9.30D-01  1.17D+00  1.06D+00
                    CP:  1.33D+00
 E= -2905.10971472344     Delta-E=       -0.000000000346 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971472344     IErMin= 7 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.719D-03 0.249D-01-0.357D-01-0.318D+00-0.286D+00 0.513D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.719D-03 0.249D-01-0.357D-01-0.318D+00-0.286D+00 0.513D+00
 Coeff:      0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.85D-08 MaxDP=9.14D-06 DE=-3.46D-10 OVMax= 1.83D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.11D-08    CP:  9.99D-01  1.10D+00  9.28D-01  1.20D+00  1.29D+00
                    CP:  1.94D+00  1.92D+00
 E= -2905.10971472393     Delta-E=       -0.000000000488 Rises=F Damp=F
 DIIS: error= 7.46D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971472393     IErMin= 8 ErrMin= 7.46D-07
 ErrMax= 7.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-02 0.363D-01-0.111D-01-0.250D+00-0.380D+00-0.840D+00
 Coeff-Com:  0.707D+00 0.174D+01
 Coeff:     -0.225D-02 0.363D-01-0.111D-01-0.250D+00-0.380D+00-0.840D+00
 Coeff:      0.707D+00 0.174D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=2.42D-05 DE=-4.88D-10 OVMax= 3.93D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.42D-08    CP:  9.99D-01  1.10D+00  9.20D-01  1.26D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00
 E= -2905.10971472455     Delta-E=       -0.000000000619 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971472455     IErMin= 9 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 1.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-03-0.119D-02 0.154D-01 0.855D-01 0.287D-01-0.566D+00
 Coeff-Com: -0.354D+00 0.550D+00 0.124D+01
 Coeff:     -0.368D-03-0.119D-02 0.154D-01 0.855D-01 0.287D-01-0.566D+00
 Coeff:     -0.354D+00 0.550D+00 0.124D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.43D-05 DE=-6.19D-10 OVMax= 2.73D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.63D-08    CP:  9.99D-01  1.10D+00  9.16D-01  1.29D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2905.10971472475     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971472475     IErMin=10 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-12 BMatP= 3.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-03-0.729D-02 0.731D-02 0.739D-01 0.819D-01-0.350D-01
 Coeff-Com: -0.246D+00-0.153D+00 0.435D+00 0.843D+00
 Coeff:      0.299D-03-0.729D-02 0.731D-02 0.739D-01 0.819D-01-0.350D-01
 Coeff:     -0.246D+00-0.153D+00 0.435D+00 0.843D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=2.79D-06 DE=-2.06D-10 OVMax= 6.01D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  9.99D-01  1.10D+00  9.14D-01  1.30D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.19D+00
 E= -2905.10971472498     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 6.60D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971472498     IErMin=11 ErrMin= 6.60D-08
 ErrMax= 6.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 6.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-03-0.191D-02 0.287D-03 0.991D-02 0.195D-01 0.576D-01
 Coeff-Com: -0.230D-01-0.112D+00-0.277D-01 0.234D+00 0.843D+00
 Coeff:      0.129D-03-0.191D-02 0.287D-03 0.991D-02 0.195D-01 0.576D-01
 Coeff:     -0.230D-01-0.112D+00-0.277D-01 0.234D+00 0.843D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.24D-09 MaxDP=1.06D-06 DE=-2.22D-10 OVMax= 9.84D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.58D-09    CP:  9.99D-01  1.10D+00  9.13D-01  1.30D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.20D+00
                    CP:  1.30D+00
 E= -2905.10971472484     Delta-E=        0.000000000132 Rises=F Damp=F
 DIIS: error= 5.27D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10971472498     IErMin=12 ErrMin= 5.27D-08
 ErrMax= 5.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 1.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-04 0.175D-02-0.229D-02-0.207D-01-0.194D-01 0.314D-01
 Coeff-Com:  0.730D-01 0.836D-02-0.149D+00-0.195D+00 0.290D+00 0.981D+00
 Coeff:     -0.558D-04 0.175D-02-0.229D-02-0.207D-01-0.194D-01 0.314D-01
 Coeff:      0.730D-01 0.836D-02-0.149D+00-0.195D+00 0.290D+00 0.981D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.74D-09 MaxDP=9.39D-07 DE= 1.32D-10 OVMax= 5.81D-07

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971472     A.U. after   12 cycles
            NFock= 12  Conv=0.57D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719352382D+03 PE=-1.120383376630D+04 EE= 3.233244106388D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 10:37:43 2021, MaxMem=  4294967296 cpu:      5500.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12830717D+03


 **** Warning!!: The largest beta MO coefficient is  0.13119460D+03

 Leave Link  801 at Fri Aug  6 10:37:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 10:37:44 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 10:37:44 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 10:52:23 2021, MaxMem=  4294967296 cpu:     14025.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.78D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.03D-03 7.30D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.19D-05 7.98D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.70D-07 5.36D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.92D-09 4.91D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.35D-11 4.59D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.99D-13 4.09D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D-14 5.89D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.41D-16 1.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 12:15:21 2021, MaxMem=  4294967296 cpu:     79625.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Fri Aug  6 12:15:41 2021, MaxMem=  4294967296 cpu:       308.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 12:15:41 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 12:25:41 2021, MaxMem=  4294967296 cpu:      9603.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17109614D+00-3.07960069D+00-8.96822339D-01
 Polarizability= 2.39514350D+02 2.16923237D+00 2.13080006D+02
                -2.54690924D+00 3.45083724D+00 1.97026790D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000054    0.000000488   -0.000000715
      2        6          -0.000000810   -0.000000027   -0.000005609
      3        6           0.000000338    0.000003764   -0.000005675
      4        1           0.000000799    0.000003574   -0.000001865
      5        1          -0.000000421    0.000002711   -0.000008812
      6        1           0.000001373    0.000007747   -0.000006518
      7        6          -0.000001463    0.000000190   -0.000010917
      8        1          -0.000002274   -0.000002682   -0.000010938
      9        1          -0.000000463    0.000004048   -0.000011879
     10        1          -0.000002214   -0.000000825   -0.000014177
     11        6           0.000001303    0.000005204   -0.000001059
     12        8           0.000001899    0.000004391    0.000000378
     13        7          -0.000001117   -0.000004198    0.000000713
     14        1          -0.000001564   -0.000006791    0.000002685
     15        1          -0.000002237   -0.000005829   -0.000002935
     16       29          -0.000000288   -0.000002191    0.000005037
     17        1          -0.000000764   -0.000003414    0.000001361
     18        1           0.000000724   -0.000002890    0.000011439
     19        1           0.000002487    0.000002893    0.000010846
     20        6           0.000001073    0.000000659    0.000009023
     21        6           0.000000334   -0.000000980    0.000003466
     22        1           0.000001614    0.000006140    0.000001671
     23        6           0.000000540    0.000003789   -0.000000264
     24        1           0.000000484    0.000002754   -0.000003899
     25        8          -0.000002988   -0.000008297   -0.000003659
     26        6          -0.000000601   -0.000004211    0.000004543
     27        1           0.000001833    0.000002537    0.000007933
     28        7           0.000000563   -0.000001778    0.000007001
     29        6          -0.000002074   -0.000006069   -0.000000208
     30        8          -0.000001723   -0.000006024   -0.000001186
     31        1          -0.000003809   -0.000009870   -0.000006647
     32        1           0.000001564    0.000005863   -0.000001000
     33       17           0.000001197   -0.000002481    0.000012747
     34        1          -0.000001861   -0.000003920   -0.000004998
     35        1           0.000000714    0.000001258    0.000002748
     36        8           0.000002496    0.000009536   -0.000002741
     37        1           0.000003257    0.000012329   -0.000002714
     38        1          -0.000001298   -0.000007803    0.000007526
     39        1           0.000000918   -0.000002981    0.000011289
     40        1           0.000002403    0.000003384    0.000008007
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014177 RMS     0.000004949
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 12:25:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002409 RMS     0.000000371
 Search for a local minimum.
 Step number  13 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37126D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.87D-07 DEPred=-1.05D-08 R= 1.78D+01
 Trust test= 1.78D+01 RLast= 5.12D-03 DXMaxT set to 2.33D-01
 ITU=  0  0  1 -1  1  0  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00085   0.00132   0.00196   0.00202   0.00245
     Eigenvalues ---    0.00278   0.00308   0.00323   0.00404   0.00596
     Eigenvalues ---    0.00785   0.01049   0.01204   0.01931   0.01986
     Eigenvalues ---    0.02104   0.02329   0.03034   0.03332   0.03434
     Eigenvalues ---    0.03609   0.03816   0.03887   0.03975   0.04184
     Eigenvalues ---    0.04425   0.04503   0.04539   0.04593   0.04641
     Eigenvalues ---    0.04660   0.04698   0.04755   0.04784   0.04830
     Eigenvalues ---    0.04877   0.04908   0.04917   0.05005   0.05013
     Eigenvalues ---    0.05121   0.05285   0.05714   0.05895   0.05966
     Eigenvalues ---    0.06244   0.07313   0.08133   0.08650   0.09644
     Eigenvalues ---    0.10378   0.12611   0.12648   0.12816   0.12977
     Eigenvalues ---    0.13385   0.13596   0.13869   0.14269   0.14372
     Eigenvalues ---    0.15076   0.15267   0.15513   0.15638   0.16111
     Eigenvalues ---    0.16156   0.17056   0.17452   0.18802   0.19168
     Eigenvalues ---    0.19437   0.20054   0.20669   0.21385   0.24794
     Eigenvalues ---    0.25450   0.26365   0.27325   0.28264   0.30606
     Eigenvalues ---    0.30662   0.31207   0.31689   0.31918   0.34001
     Eigenvalues ---    0.34314   0.34824   0.34884   0.35013   0.35044
     Eigenvalues ---    0.35191   0.35232   0.35298   0.35391   0.35511
     Eigenvalues ---    0.35657   0.35759   0.35831   0.36129   0.36165
     Eigenvalues ---    0.36244   0.36341   0.38414   0.46889   0.47083
     Eigenvalues ---    0.47618   0.47913   0.48641   0.50192   0.55009
     Eigenvalues ---    0.55075   0.76978   0.81513   0.89005
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.07567972D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -3.58D-06 SmlDif=  1.00D-05
 RMS Error=  0.2649809353D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.85431    0.07012    0.09890   -0.01747   -0.00586
 Iteration  1 RMS(Cart)=  0.00017215 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 9.16D-04 DCOld= 1.00D+10 DXMaxT= 2.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91606   0.00000   0.00000   0.00000   0.00000   2.91606
    R2        2.86288   0.00000   0.00000   0.00000   0.00000   2.86288
    R3        2.78566   0.00000   0.00000   0.00000   0.00000   2.78566
    R4        2.05344   0.00000   0.00000   0.00000   0.00000   2.05344
    R5        2.88140   0.00000   0.00000   0.00000   0.00000   2.88140
    R6        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
    R7        2.05588   0.00000   0.00000   0.00000   0.00000   2.05587
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05260   0.00000   0.00000   0.00000   0.00000   2.05260
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28093   0.00000   0.00000   0.00000   0.00000   2.28092
   R15        2.47081   0.00000   0.00000   0.00000   0.00000   2.47081
   R16        1.90526   0.00000   0.00000   0.00000   0.00000   1.90526
   R17        1.90915   0.00000   0.00000   0.00000   0.00000   1.90915
   R18        3.82459   0.00000   0.00000   0.00000   0.00000   3.82459
   R19        3.84493   0.00000   0.00001   0.00000   0.00001   3.84494
   R20        3.90348   0.00000  -0.00002   0.00000  -0.00002   3.90346
   R21        4.32344   0.00000  -0.00001   0.00000  -0.00001   4.32343
   R22        2.05108   0.00000   0.00000   0.00000   0.00000   2.05108
   R23        2.05179   0.00000   0.00000   0.00000   0.00000   2.05179
   R24        2.05338   0.00000   0.00000   0.00000   0.00000   2.05338
   R25        2.87971   0.00000   0.00000   0.00000   0.00000   2.87971
   R26        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R27        2.88282   0.00000   0.00000   0.00000   0.00000   2.88282
   R28        2.90754   0.00000   0.00000   0.00000   0.00000   2.90754
   R29        2.05478   0.00000   0.00000   0.00000   0.00000   2.05478
   R30        2.05265   0.00000   0.00000   0.00000   0.00000   2.05265
   R31        2.04942   0.00000   0.00000   0.00000   0.00000   2.04942
   R32        2.45207   0.00000   0.00000   0.00000   0.00000   2.45208
   R33        1.81628   0.00000   0.00000   0.00000   0.00000   1.81628
   R34        2.78341   0.00000   0.00000   0.00000   0.00000   2.78341
   R35        2.85168   0.00000   0.00000   0.00000   0.00000   2.85167
   R36        2.05324   0.00000   0.00000   0.00000   0.00000   2.05324
   R37        1.90370   0.00000   0.00000   0.00000   0.00000   1.90370
   R38        1.90765   0.00000   0.00000   0.00000   0.00000   1.90765
   R39        2.29665   0.00000   0.00000   0.00000   0.00000   2.29665
   R40        1.81493   0.00000   0.00000   0.00000   0.00000   1.81493
    A1        2.02299   0.00000  -0.00001   0.00000   0.00000   2.02298
    A2        1.96037   0.00000   0.00000   0.00000   0.00000   1.96037
    A3        1.89530   0.00000   0.00000   0.00000   0.00000   1.89530
    A4        1.88089   0.00000   0.00000   0.00000   0.00000   1.88089
    A5        1.82851   0.00000   0.00001   0.00000   0.00000   1.82852
    A6        1.86526   0.00000   0.00000   0.00000   0.00000   1.86526
    A7        1.97291   0.00000   0.00000   0.00000   0.00000   1.97291
    A8        1.96893   0.00000   0.00000   0.00000   0.00000   1.96893
    A9        1.81240   0.00000   0.00000   0.00000   0.00000   1.81240
   A10        1.94873   0.00000   0.00000   0.00000   0.00000   1.94873
   A11        1.86597   0.00000   0.00000   0.00000   0.00000   1.86597
   A12        1.88444   0.00000   0.00000   0.00000   0.00000   1.88444
   A13        1.94101   0.00000   0.00000   0.00000   0.00000   1.94101
   A14        1.90807   0.00000   0.00000   0.00000   0.00000   1.90807
   A15        1.95284   0.00000   0.00000   0.00000   0.00000   1.95284
   A16        1.88217   0.00000   0.00000   0.00000   0.00000   1.88217
   A17        1.89129   0.00000   0.00000   0.00000   0.00000   1.89129
   A18        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A19        1.96709   0.00000   0.00000   0.00000   0.00000   1.96709
   A20        1.94298   0.00000   0.00000   0.00000   0.00000   1.94298
   A21        1.91564   0.00000   0.00000   0.00000   0.00000   1.91564
   A22        1.88673   0.00000   0.00000   0.00000   0.00000   1.88673
   A23        1.86885   0.00000   0.00000   0.00000   0.00000   1.86885
   A24        1.87900   0.00000   0.00000   0.00000   0.00000   1.87900
   A25        2.14727   0.00000   0.00000   0.00000   0.00000   2.14727
   A26        1.99252   0.00000   0.00000   0.00000   0.00000   1.99251
   A27        2.14265   0.00000   0.00000   0.00000   0.00000   2.14265
   A28        1.90086   0.00000   0.00000   0.00000   0.00000   1.90086
   A29        1.92302   0.00000   0.00000   0.00000   0.00000   1.92302
   A30        1.99193   0.00000   0.00000  -0.00001   0.00000   1.99192
   A31        1.85505   0.00000   0.00000   0.00000   0.00000   1.85505
   A32        1.92011   0.00000   0.00001   0.00000   0.00001   1.92012
   A33        1.86791   0.00000  -0.00001   0.00001   0.00000   1.86791
   A34        1.57984   0.00000  -0.00002   0.00001  -0.00001   1.57983
   A35        1.65944   0.00000   0.00001  -0.00001   0.00001   1.65944
   A36        1.39731   0.00000   0.00001   0.00000   0.00001   1.39731
   A37        1.66552   0.00000   0.00000  -0.00001  -0.00001   1.66552
   A38        2.76940   0.00000   0.00004   0.00001   0.00006   2.76946
   A39        1.88791   0.00000   0.00000   0.00000   0.00000   1.88791
   A40        1.94409   0.00000   0.00000   0.00000   0.00000   1.94409
   A41        1.88608   0.00000   0.00000   0.00000   0.00000   1.88608
   A42        1.95336   0.00000   0.00001   0.00000   0.00001   1.95336
   A43        1.87446   0.00000   0.00000   0.00000   0.00000   1.87446
   A44        1.91536   0.00000   0.00000   0.00000   0.00000   1.91536
   A45        1.88444   0.00000   0.00000   0.00000   0.00000   1.88444
   A46        1.88721   0.00000  -0.00001   0.00000  -0.00001   1.88721
   A47        1.83916   0.00000   0.00000   0.00000   0.00000   1.83915
   A48        1.95028   0.00000   0.00001   0.00000   0.00001   1.95029
   A49        1.93101   0.00000  -0.00001   0.00000   0.00000   1.93100
   A50        1.96599   0.00000   0.00001   0.00000   0.00001   1.96600
   A51        1.96086   0.00000   0.00001   0.00000   0.00002   1.96087
   A52        1.95826   0.00000   0.00000   0.00000  -0.00001   1.95825
   A53        1.91217   0.00000   0.00000   0.00000   0.00000   1.91217
   A54        1.88547   0.00000   0.00000   0.00000  -0.00001   1.88547
   A55        1.86561   0.00000   0.00000   0.00000   0.00000   1.86562
   A56        1.87733   0.00000   0.00000   0.00000   0.00000   1.87732
   A57        1.93372   0.00000   0.00000   0.00000   0.00000   1.93372
   A58        2.00513   0.00000   0.00000   0.00000   0.00000   2.00513
   A59        1.97100   0.00000  -0.00001   0.00000  -0.00001   1.97099
   A60        1.88697   0.00000  -0.00001   0.00000  -0.00001   1.88696
   A61        1.87752   0.00000   0.00001   0.00000   0.00001   1.87752
   A62        1.88387   0.00000   0.00001   0.00000   0.00001   1.88387
   A63        1.82955   0.00000   0.00001   0.00000   0.00001   1.82956
   A64        1.98759   0.00000   0.00001   0.00000   0.00001   1.98760
   A65        1.89770   0.00000   0.00000  -0.00001  -0.00001   1.89769
   A66        1.85088   0.00000   0.00001   0.00000   0.00001   1.85089
   A67        1.93439   0.00000   0.00000   0.00000  -0.00001   1.93438
   A68        1.93384   0.00000   0.00001   0.00000   0.00001   1.93385
   A69        1.85280   0.00000  -0.00002   0.00001  -0.00001   1.85279
   A70        2.00329   0.00000  -0.00001   0.00000  -0.00001   2.00328
   A71        2.14153   0.00000   0.00000   0.00000   0.00000   2.14153
   A72        2.13799   0.00000   0.00000   0.00000   0.00001   2.13799
   A73        2.00404   0.00000   0.00001   0.00000   0.00001   2.00405
   A74        1.91945   0.00000   0.00000   0.00000   0.00000   1.91945
   A75        2.97714   0.00000  -0.00001   0.00001   0.00000   2.97714
   A76        3.05766   0.00000  -0.00001   0.00001   0.00000   3.05765
    D1       -1.35684   0.00000  -0.00001   0.00000  -0.00001  -1.35685
    D2        0.87491   0.00000  -0.00001   0.00000  -0.00001   0.87490
    D3        2.91063   0.00000  -0.00001   0.00000  -0.00001   2.91063
    D4        2.75371   0.00000   0.00000   0.00000  -0.00001   2.75370
    D5       -1.29772   0.00000   0.00000   0.00000  -0.00001  -1.29773
    D6        0.73800   0.00000   0.00000   0.00000  -0.00001   0.73799
    D7        0.69461   0.00000  -0.00001   0.00000  -0.00001   0.69460
    D8        2.92637   0.00000  -0.00001   0.00000  -0.00001   2.92636
    D9       -1.32110   0.00000  -0.00001   0.00000  -0.00001  -1.32110
   D10       -2.38099   0.00000   0.00004  -0.00002   0.00002  -2.38097
   D11        0.80134   0.00000   0.00003  -0.00002   0.00002   0.80136
   D12       -0.16790   0.00000   0.00003  -0.00002   0.00002  -0.16788
   D13        3.01443   0.00000   0.00003  -0.00001   0.00002   3.01445
   D14        1.81401   0.00000   0.00004  -0.00002   0.00002   1.81403
   D15       -1.28684   0.00000   0.00003  -0.00002   0.00002  -1.28682
   D16       -1.38335   0.00000  -0.00002   0.00002   0.00000  -1.38335
   D17        0.64500   0.00000  -0.00002   0.00002   0.00000   0.64500
   D18        2.74682   0.00000  -0.00003   0.00003   0.00000   2.74681
   D19        2.65065   0.00000  -0.00001   0.00002   0.00001   2.65066
   D20       -1.60419   0.00000  -0.00001   0.00002   0.00001  -1.60418
   D21        0.49763   0.00000  -0.00002   0.00002   0.00000   0.49763
   D22        0.69345   0.00000  -0.00002   0.00002   0.00000   0.69345
   D23        2.72180   0.00000  -0.00002   0.00002   0.00000   2.72180
   D24       -1.45957   0.00000  -0.00003   0.00003   0.00000  -1.45957
   D25       -0.90313   0.00000   0.00000   0.00000  -0.00001  -0.90313
   D26       -2.97955   0.00000   0.00000   0.00000  -0.00001  -2.97955
   D27        1.21466   0.00000   0.00000   0.00000  -0.00001   1.21465
   D28        3.13780   0.00000   0.00000   0.00000   0.00000   3.13779
   D29        1.06137   0.00000   0.00000   0.00000   0.00000   1.06137
   D30       -1.02761   0.00000   0.00000   0.00000   0.00000  -1.02761
   D31        1.08035   0.00000   0.00000   0.00000   0.00000   1.08034
   D32       -0.99607   0.00000   0.00000   0.00000   0.00000  -0.99608
   D33       -3.08505   0.00000   0.00000   0.00000   0.00000  -3.08506
   D34        0.92157   0.00000   0.00000   0.00000   0.00000   0.92157
   D35       -1.20183   0.00000   0.00000   0.00000   0.00000  -1.20183
   D36        3.00278   0.00000   0.00000   0.00000   0.00000   3.00278
   D37       -3.11723   0.00000   0.00000   0.00000   0.00000  -3.11723
   D38        1.04255   0.00000   0.00000   0.00000   0.00000   1.04255
   D39       -1.03602   0.00000   0.00000   0.00000   0.00000  -1.03603
   D40       -1.07090   0.00000   0.00000   0.00000   0.00000  -1.07090
   D41        3.08889   0.00000   0.00000   0.00000   0.00000   3.08889
   D42        1.01031   0.00000   0.00000   0.00000   0.00000   1.01031
   D43        3.09568   0.00000   0.00000   0.00000   0.00000   3.09569
   D44       -0.00529   0.00000   0.00000   0.00000   0.00000  -0.00529
   D45       -2.13672   0.00000   0.00003  -0.00001   0.00002  -2.13669
   D46        1.36445   0.00000  -0.00001  -0.00002  -0.00003   1.36442
   D47        2.00391   0.00000   0.00002   0.00000   0.00002   2.00393
   D48       -0.77811   0.00000  -0.00002  -0.00002  -0.00004  -0.77815
   D49       -0.00438   0.00000   0.00003  -0.00001   0.00002  -0.00436
   D50       -2.78640   0.00000  -0.00002  -0.00002  -0.00004  -2.78644
   D51       -2.25104   0.00000   0.00017   0.00000   0.00017  -2.25087
   D52        1.85603   0.00000   0.00018   0.00001   0.00019   1.85622
   D53       -0.16758   0.00000   0.00019   0.00001   0.00019  -0.16738
   D54        1.82420   0.00000   0.00016   0.00001   0.00017   1.82436
   D55       -0.35191   0.00000   0.00016   0.00002   0.00018  -0.35173
   D56       -2.37552   0.00000   0.00017   0.00002   0.00019  -2.37533
   D57       -0.17111   0.00000   0.00016   0.00001   0.00016  -0.17095
   D58       -2.34722   0.00000   0.00017   0.00001   0.00018  -2.34704
   D59        1.91236   0.00000   0.00018   0.00001   0.00019   1.91255
   D60       -0.17013   0.00000   0.00013   0.00001   0.00015  -0.16998
   D61       -2.33627   0.00000   0.00014   0.00002   0.00016  -2.33612
   D62        1.96100   0.00000   0.00015   0.00002   0.00017   1.96117
   D63        2.60427   0.00000   0.00018   0.00003   0.00021   2.60447
   D64        0.43812   0.00000   0.00018   0.00003   0.00021   0.43834
   D65       -1.54779   0.00000   0.00020   0.00003   0.00023  -1.54756
   D66       -3.11288   0.00000  -0.00010   0.00000  -0.00010  -3.11298
   D67        0.11265   0.00000  -0.00008  -0.00001  -0.00010   0.11255
   D68       -1.27222   0.00000  -0.00007   0.00001  -0.00006  -1.27228
   D69       -1.03768   0.00000  -0.00004  -0.00001  -0.00005  -1.03773
   D70       -3.11088   0.00000  -0.00004  -0.00001  -0.00004  -3.11092
   D71        0.96660   0.00000  -0.00005   0.00000  -0.00006   0.96654
   D72        3.12952   0.00000  -0.00005  -0.00001  -0.00005   3.12947
   D73        1.05632   0.00000  -0.00004  -0.00001  -0.00005   1.05628
   D74       -1.14939   0.00000  -0.00006   0.00000  -0.00006  -1.14945
   D75        1.05024   0.00000  -0.00004  -0.00001  -0.00005   1.05019
   D76       -1.02296   0.00000  -0.00004  -0.00001  -0.00005  -1.02300
   D77        3.05451   0.00000  -0.00006   0.00000  -0.00006   3.05445
   D78       -3.11200   0.00000  -0.00010  -0.00002  -0.00013  -3.11213
   D79        1.04271   0.00000  -0.00011  -0.00002  -0.00013   1.04259
   D80       -1.04116   0.00000  -0.00009  -0.00002  -0.00011  -1.04128
   D81       -1.04045   0.00000  -0.00011  -0.00002  -0.00013  -1.04058
   D82        3.11426   0.00000  -0.00011  -0.00002  -0.00013   3.11413
   D83        1.03039   0.00000  -0.00010  -0.00002  -0.00012   1.03027
   D84        1.14603   0.00000  -0.00010  -0.00002  -0.00012   1.14591
   D85       -0.98244   0.00000  -0.00010  -0.00002  -0.00012  -0.98256
   D86       -3.06631   0.00000  -0.00009  -0.00002  -0.00011  -3.06642
   D87       -3.13929   0.00000  -0.00009   0.00000  -0.00009  -3.13938
   D88       -0.97697   0.00000  -0.00009  -0.00001  -0.00010  -0.97707
   D89        1.03911   0.00000  -0.00009   0.00000  -0.00010   1.03902
   D90        1.11137   0.00000  -0.00008  -0.00001  -0.00009   1.11128
   D91       -3.00949   0.00000  -0.00008  -0.00001  -0.00009  -3.00958
   D92       -0.99341   0.00000  -0.00008  -0.00001  -0.00009  -0.99350
   D93       -1.08556   0.00000  -0.00009  -0.00001  -0.00010  -1.08566
   D94        1.07676   0.00000  -0.00010  -0.00001  -0.00010   1.07666
   D95        3.09284   0.00000  -0.00010  -0.00001  -0.00010   3.09274
   D96        3.10147   0.00000   0.00002   0.00000   0.00002   3.10148
   D97       -0.01114   0.00000   0.00000   0.00000   0.00001  -0.01113
   D98        2.40365   0.00000  -0.00017  -0.00002  -0.00018   2.40347
   D99       -1.73329   0.00000  -0.00016  -0.00003  -0.00019  -1.73348
   D100       0.31895   0.00000  -0.00019  -0.00002  -0.00021   0.31874
   D101       0.19257   0.00000  -0.00016  -0.00001  -0.00017   0.19240
   D102       2.33881   0.00000  -0.00015  -0.00002  -0.00018   2.33863
   D103      -1.89213   0.00000  -0.00018  -0.00002  -0.00020  -1.89233
   D104      -1.77304   0.00000  -0.00017  -0.00002  -0.00019  -1.77323
   D105       0.37320   0.00000  -0.00017  -0.00003  -0.00020   0.37300
   D106       2.42543   0.00000  -0.00019  -0.00002  -0.00021   2.42522
   D107       0.83111   0.00000   0.00009   0.00001   0.00009   0.83120
   D108      -2.33940   0.00000   0.00010   0.00001   0.00010  -2.33930
   D109       3.06209   0.00000   0.00008   0.00001   0.00009   3.06218
   D110      -0.10842   0.00000   0.00009   0.00001   0.00010  -0.10833
   D111      -1.21904   0.00000   0.00010   0.00001   0.00010  -1.21894
   D112       1.89363   0.00000   0.00011   0.00001   0.00011   1.89374
   D113       3.07977   0.00000   0.00003   0.00001   0.00003   3.07981
   D114      -0.03062   0.00000   0.00002   0.00001   0.00002  -0.03059
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000916     0.001800     YES
 RMS     Displacement     0.000172     0.001200     YES
 Predicted change in Energy=-7.749795D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5431         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.515          -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4741         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0866         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5257         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0879         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0862         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0854         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0832         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0868         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0862         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0848         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.207          -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3075         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0082         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0103         -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0239         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0347         -DE/DX =    0.0                 !
 ! R20   R(16,30)                2.0656         -DE/DX =    0.0                 !
 ! R21   R(16,33)                2.2879         -DE/DX =    0.0                 !
 ! R22   R(17,21)                1.0854         -DE/DX =    0.0                 !
 ! R23   R(18,20)                1.0858         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.0866         -DE/DX =    0.0                 !
 ! R25   R(20,21)                1.5239         -DE/DX =    0.0                 !
 ! R26   R(20,27)                1.0848         -DE/DX =    0.0                 !
 ! R27   R(21,23)                1.5255         -DE/DX =    0.0                 !
 ! R28   R(21,26)                1.5386         -DE/DX =    0.0                 !
 ! R29   R(22,23)                1.0873         -DE/DX =    0.0                 !
 ! R30   R(23,24)                1.0862         -DE/DX =    0.0                 !
 ! R31   R(23,32)                1.0845         -DE/DX =    0.0                 !
 ! R32   R(25,29)                1.2976         -DE/DX =    0.0                 !
 ! R33   R(25,31)                0.9611         -DE/DX =    0.0                 !
 ! R34   R(26,28)                1.4729         -DE/DX =    0.0                 !
 ! R35   R(26,29)                1.509          -DE/DX =    0.0                 !
 ! R36   R(26,38)                1.0865         -DE/DX =    0.0                 !
 ! R37   R(28,39)                1.0074         -DE/DX =    0.0                 !
 ! R38   R(28,40)                1.0095         -DE/DX =    0.0                 !
 ! R39   R(29,30)                1.2153         -DE/DX =    0.0                 !
 ! R40   R(36,37)                0.9604         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.9086         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.321          -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.5929         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.7672         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            104.7661         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            106.8717         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.0394         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.8114         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.8429         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6537         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             106.9123         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             107.9702         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2115         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.3246         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.8894         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8405         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3628         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.079          -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7058         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.3246         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7581         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.1016         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.077          -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.6589         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.0294         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.1627         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.7646         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            108.9113         -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            110.1812         -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            114.1289         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           106.2864         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           110.0144         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           107.0236         -DE/DX =    0.0                 !
 ! A34   A(13,16,30)            90.5181         -DE/DX =    0.0                 !
 ! A35   A(13,16,33)            95.0787         -DE/DX =    0.0                 !
 ! A36   A(28,16,30)            80.0597         -DE/DX =    0.0                 !
 ! A37   A(28,16,33)            95.4275         -DE/DX =    0.0                 !
 ! A38   A(30,16,33)           158.6749         -DE/DX =    0.0                 !
 ! A39   A(18,20,19)           108.1693         -DE/DX =    0.0                 !
 ! A40   A(18,20,21)           111.3882         -DE/DX =    0.0                 !
 ! A41   A(18,20,27)           108.0646         -DE/DX =    0.0                 !
 ! A42   A(19,20,21)           111.9191         -DE/DX =    0.0                 !
 ! A43   A(19,20,27)           107.3987         -DE/DX =    0.0                 !
 ! A44   A(21,20,27)           109.7421         -DE/DX =    0.0                 !
 ! A45   A(17,21,20)           107.9705         -DE/DX =    0.0                 !
 ! A46   A(17,21,23)           108.1293         -DE/DX =    0.0                 !
 ! A47   A(17,21,26)           105.3759         -DE/DX =    0.0                 !
 ! A48   A(20,21,23)           111.7429         -DE/DX =    0.0                 !
 ! A49   A(20,21,26)           110.6386         -DE/DX =    0.0                 !
 ! A50   A(23,21,26)           112.6429         -DE/DX =    0.0                 !
 ! A51   A(21,23,22)           112.3488         -DE/DX =    0.0                 !
 ! A52   A(21,23,24)           112.1999         -DE/DX =    0.0                 !
 ! A53   A(21,23,32)           109.5593         -DE/DX =    0.0                 !
 ! A54   A(22,23,24)           108.0296         -DE/DX =    0.0                 !
 ! A55   A(22,23,32)           106.8916         -DE/DX =    0.0                 !
 ! A56   A(24,23,32)           107.563          -DE/DX =    0.0                 !
 ! A57   A(29,25,31)           110.7938         -DE/DX =    0.0                 !
 ! A58   A(21,26,28)           114.8857         -DE/DX =    0.0                 !
 ! A59   A(21,26,29)           112.9298         -DE/DX =    0.0                 !
 ! A60   A(21,26,38)           108.1155         -DE/DX =    0.0                 !
 ! A61   A(28,26,29)           107.5737         -DE/DX =    0.0                 !
 ! A62   A(28,26,38)           107.9375         -DE/DX =    0.0                 !
 ! A63   A(29,26,38)           104.8256         -DE/DX =    0.0                 !
 ! A64   A(16,28,26)           113.8807         -DE/DX =    0.0                 !
 ! A65   A(16,28,39)           108.7303         -DE/DX =    0.0                 !
 ! A66   A(16,28,40)           106.0477         -DE/DX =    0.0                 !
 ! A67   A(26,28,39)           110.8323         -DE/DX =    0.0                 !
 ! A68   A(26,28,40)           110.8009         -DE/DX =    0.0                 !
 ! A69   A(39,28,40)           106.1577         -DE/DX =    0.0                 !
 ! A70   A(25,29,26)           114.7798         -DE/DX =    0.0                 !
 ! A71   A(25,29,30)           122.7008         -DE/DX =    0.0                 !
 ! A72   A(26,29,30)           122.4975         -DE/DX =    0.0                 !
 ! A73   A(16,30,29)           114.8232         -DE/DX =    0.0                 !
 ! A74   A(11,36,37)           109.9761         -DE/DX =    0.0                 !
 ! A75   L(13,16,28,30,-1)     170.5778         -DE/DX =    0.0                 !
 ! A76   L(13,16,28,30,-2)     175.1908         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.7415         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.1289         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          166.767          -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           157.7758         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -74.3539         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           42.2843         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            39.7983         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.6686         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.6932         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -136.4208         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           45.9134         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -9.6201         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         172.7141         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         103.9351         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -73.7306         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -79.2601         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           36.9557         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          157.3811         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         151.871          -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -91.9132         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          28.5122         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          39.7317         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         155.9476         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         -83.6271         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -51.7453         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -170.7155         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.5948         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.7824         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.8123         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.8775         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.8994         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.0708         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -176.7605         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             52.8023         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -68.8595         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           172.0468         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.6043         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.7338         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.3598         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -61.358          -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           176.9802         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.8865         -DE/DX =    0.0                 !
 ! D43   D(1,11,36,37)         177.3696         -DE/DX =    0.0                 !
 ! D44   D(12,11,36,37)         -0.3031         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,30)        -122.4248         -DE/DX =    0.0                 !
 ! D46   D(1,13,16,33)          78.1774         -DE/DX =    0.0                 !
 ! D47   D(14,13,16,30)        114.8153         -DE/DX =    0.0                 !
 ! D48   D(14,13,16,33)        -44.5824         -DE/DX =    0.0                 !
 ! D49   D(15,13,16,30)         -0.2512         -DE/DX =    0.0                 !
 ! D50   D(15,13,16,33)       -159.6489         -DE/DX =    0.0                 !
 ! D51   D(1,13,28,26)        -128.9752         -DE/DX =    0.0                 !
 ! D52   D(1,13,28,39)         106.3428         -DE/DX =    0.0                 !
 ! D53   D(1,13,28,40)          -9.6014         -DE/DX =    0.0                 !
 ! D54   D(14,13,28,26)        104.5188         -DE/DX =    0.0                 !
 ! D55   D(14,13,28,39)        -20.1632         -DE/DX =    0.0                 !
 ! D56   D(14,13,28,40)       -136.1073         -DE/DX =    0.0                 !
 ! D57   D(15,13,28,26)         -9.8039         -DE/DX =    0.0                 !
 ! D58   D(15,13,28,39)       -134.4859         -DE/DX =    0.0                 !
 ! D59   D(15,13,28,40)        109.5699         -DE/DX =    0.0                 !
 ! D60   D(30,16,28,26)         -9.7476         -DE/DX =    0.0                 !
 ! D61   D(30,16,28,39)       -133.8586         -DE/DX =    0.0                 !
 ! D62   D(30,16,28,40)        112.3572         -DE/DX =    0.0                 !
 ! D63   D(33,16,28,26)        149.2136         -DE/DX =    0.0                 !
 ! D64   D(33,16,28,39)         25.1025         -DE/DX =    0.0                 !
 ! D65   D(33,16,28,40)        -88.6816         -DE/DX =    0.0                 !
 ! D66   D(13,16,30,29)       -178.3551         -DE/DX =    0.0                 !
 ! D67   D(28,16,30,29)          6.4542         -DE/DX =    0.0                 !
 ! D68   D(33,16,30,29)        -72.893          -DE/DX =    0.0                 !
 ! D69   D(18,20,21,17)        -59.4545         -DE/DX =    0.0                 !
 ! D70   D(18,20,21,23)       -178.2401         -DE/DX =    0.0                 !
 ! D71   D(18,20,21,26)         55.382          -DE/DX =    0.0                 !
 ! D72   D(19,20,21,17)        179.3084         -DE/DX =    0.0                 !
 ! D73   D(19,20,21,23)         60.5228         -DE/DX =    0.0                 !
 ! D74   D(19,20,21,26)        -65.8551         -DE/DX =    0.0                 !
 ! D75   D(27,20,21,17)         60.1743         -DE/DX =    0.0                 !
 ! D76   D(27,20,21,23)        -58.6112         -DE/DX =    0.0                 !
 ! D77   D(27,20,21,26)        175.0108         -DE/DX =    0.0                 !
 ! D78   D(17,21,23,22)       -178.3046         -DE/DX =    0.0                 !
 ! D79   D(17,21,23,24)         59.743          -DE/DX =    0.0                 !
 ! D80   D(17,21,23,32)        -59.6542         -DE/DX =    0.0                 !
 ! D81   D(20,21,23,22)        -59.6135         -DE/DX =    0.0                 !
 ! D82   D(20,21,23,24)        178.4341         -DE/DX =    0.0                 !
 ! D83   D(20,21,23,32)         59.0369         -DE/DX =    0.0                 !
 ! D84   D(26,21,23,22)         65.6629         -DE/DX =    0.0                 !
 ! D85   D(26,21,23,24)        -56.2895         -DE/DX =    0.0                 !
 ! D86   D(26,21,23,32)       -175.6867         -DE/DX =    0.0                 !
 ! D87   D(17,21,26,28)       -179.8681         -DE/DX =    0.0                 !
 ! D88   D(17,21,26,29)        -55.9761         -DE/DX =    0.0                 !
 ! D89   D(17,21,26,38)         59.5368         -DE/DX =    0.0                 !
 ! D90   D(20,21,26,28)         63.6767         -DE/DX =    0.0                 !
 ! D91   D(20,21,26,29)       -172.4314         -DE/DX =    0.0                 !
 ! D92   D(20,21,26,38)        -56.9184         -DE/DX =    0.0                 !
 ! D93   D(23,21,26,28)        -62.1982         -DE/DX =    0.0                 !
 ! D94   D(23,21,26,29)         61.6937         -DE/DX =    0.0                 !
 ! D95   D(23,21,26,38)        177.2067         -DE/DX =    0.0                 !
 ! D96   D(31,25,29,26)        177.7009         -DE/DX =    0.0                 !
 ! D97   D(31,25,29,30)         -0.6383         -DE/DX =    0.0                 !
 ! D98   D(21,26,28,16)        137.7192         -DE/DX =    0.0                 !
 ! D99   D(21,26,28,39)        -99.3102         -DE/DX =    0.0                 !
 ! D100  D(21,26,28,40)         18.2744         -DE/DX =    0.0                 !
 ! D101  D(29,26,28,16)         11.0336         -DE/DX =    0.0                 !
 ! D102  D(29,26,28,39)        134.0042         -DE/DX =    0.0                 !
 ! D103  D(29,26,28,40)       -108.4113         -DE/DX =    0.0                 !
 ! D104  D(38,26,28,16)       -101.5879         -DE/DX =    0.0                 !
 ! D105  D(38,26,28,39)         21.3826         -DE/DX =    0.0                 !
 ! D106  D(38,26,28,40)        138.9672         -DE/DX =    0.0                 !
 ! D107  D(21,26,29,25)         47.6192         -DE/DX =    0.0                 !
 ! D108  D(21,26,29,30)       -134.0379         -DE/DX =    0.0                 !
 ! D109  D(28,26,29,25)        175.4449         -DE/DX =    0.0                 !
 ! D110  D(28,26,29,30)         -6.2122         -DE/DX =    0.0                 !
 ! D111  D(38,26,29,25)        -69.8459         -DE/DX =    0.0                 !
 ! D112  D(38,26,29,30)        108.497          -DE/DX =    0.0                 !
 ! D113  D(25,29,30,16)        176.4579         -DE/DX =    0.0                 !
 ! D114  D(26,29,30,16)         -1.7542         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   27       0.061 Angstoms.
 Leave Link  103 at Fri Aug  6 12:25:41 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.701547    0.215516    0.090598
      2          6           0       -3.902792   -0.696716    0.416240
      3          6           0       -5.149565   -0.352641   -0.391289
      4          1           0       -5.387944    0.704285   -0.314942
      5          1           0       -5.994511   -0.912942   -0.003687
      6          1           0       -5.033442   -0.601432   -1.439065
      7          6           0       -3.561706   -2.180675    0.320326
      8          1           0       -2.689031   -2.449474    0.909649
      9          1           0       -3.379102   -2.478322   -0.708202
     10          1           0       -4.391519   -2.772428    0.691765
     11          6           0       -1.963410   -0.095755   -1.195250
     12          8           0       -0.759168   -0.108649   -1.275974
     13          7           0       -1.710769    0.247351    1.181624
     14          1           0       -2.039502    0.869722    1.903496
     15          1           0       -1.632621   -0.665116    1.608196
     16         29           0        0.149078    0.788307    0.594727
     17          1           0        4.561908   -1.380327    0.121280
     18          1           0        5.453074    0.912851   -0.119411
     19          1           0        4.444218    1.174603   -1.536819
     20          6           0        4.951441    0.417426   -0.945118
     21          6           0        3.989524   -0.654902   -0.448099
     22          1           0        2.740634   -0.714000   -2.239131
     23          6           0        3.312170   -1.385759   -1.603201
     24          1           0        2.645155   -2.170340   -1.257670
     25          8           0        2.769240   -2.127449    1.678589
     26          6           0        2.980439   -0.058457    0.548541
     27          1           0        5.708997   -0.034151   -1.576715
     28          7           0        2.082100    0.963370   -0.015670
     29          6           0        2.119781   -1.105784    1.211552
     30          8           0        0.915917   -0.984806    1.326067
     31          1           0        2.172413   -2.739192    2.118305
     32          1           0        4.065244   -1.849385   -2.230964
     33         17           0       -0.315285    3.025972    0.487270
     34          1           0       -4.127034   -0.470409    1.456468
     35          1           0       -3.063146    1.232269   -0.036803
     36          8           0       -2.743798   -0.302564   -2.223728
     37          1           0       -2.215430   -0.453128   -3.011485
     38          1           0        3.538191    0.398375    1.361414
     39          1           0        2.408925    1.889947    0.206781
     40          1           0        2.062757    0.906697   -1.023378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543114   0.000000
     3  C    2.558869   1.524773   0.000000
     4  H    2.760450   2.168665   1.086161   0.000000
     5  H    3.482229   2.144384   1.085406   1.755057   0.000000
     6  H    2.906029   2.174765   1.083151   1.759040   1.755278
     7  C    2.556243   1.525671   2.523767   3.472997   2.762368
     8  H    2.788041   2.188339   3.484735   4.327811   3.757834
     9  H    2.890316   2.170885   2.784509   3.784057   3.128438
    10  H    3.484998   2.150197   2.757355   3.754178   2.551652
    11  C    1.514971   2.592152   3.296047   3.625250   4.282218
    12  O    2.396964   3.618257   4.485285   4.796875   5.447424
    13  N    1.474107   2.506400   3.828755   3.996263   4.593658
    14  H    2.037864   2.852632   4.053726   4.020062   4.738917
    15  H    2.054561   2.564261   4.057644   4.435783   4.656788
    16  Cu   2.950983   4.319121   5.509048   5.611878   6.402815
    17  H    7.436763   8.497381   9.779140  10.175238  10.567500
    18  H    8.187076   9.508409  10.681354  10.844787  11.592848
    19  H    7.391230   8.774329   9.781890   9.918951  10.755250
    20  C    7.725394   9.027295  10.145445  10.362543  11.066619
    21  C    6.768919   7.939615   9.144263   9.476394   9.997253
    22  H    5.992409   7.154467   8.111741   8.472769   9.018844
    23  C    6.449638   7.523869   8.610286   9.039905   9.454963
    24  H    6.008107   6.917308   8.050609   8.583873   8.820281
    25  O    6.159603   6.939490   8.375070   8.861858   9.006021
    26  C    5.706990   6.914025   8.189431   8.447320   9.032432
    27  H    8.577850   9.838564  10.927718  11.192830  11.841401
    28  N    4.842918   6.225862   7.360024   7.480524   8.291703
    29  C    5.123239   6.088616   7.481959   7.872260   8.207054
    30  O    4.006645   4.912304   6.335536   6.729383   7.037572
    31  H    6.049577   6.631504   8.099694   8.656629   8.633464
    32  H    7.446000   8.475018   9.515112   9.977732  10.345838
    33  Cl   3.708135   5.170461   5.962983   5.636102   6.928903
    34  H    2.090002   1.087922   2.115099   2.471375   2.411506
    35  H    1.086633   2.152031   2.644002   2.400170   3.632620
    36  O    2.371982   2.909992   3.024576   3.413022   3.983501
    37  H    3.210344   3.828292   3.935056   4.321550   4.851776
    38  H    6.370459   7.580291   8.894555   9.087334   9.718821
    39  H    5.379046   6.824402   7.906811   7.903743   8.861051
    40  H    4.941383   6.342807   7.348677   7.487042   8.322886
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784865   0.000000
     8  H    3.798418   1.086792   0.000000
     9  H    2.606476   1.086190   1.759111   0.000000
    10  H    3.108974   1.084771   1.746494   1.752539   0.000000
    11  C    3.120937   3.032888   3.239925   2.813899   4.076900
    12  O    4.305676   3.833495   3.739088   3.577957   4.915454
    13  N    4.316086   3.172241   2.881637   3.712691   4.067610
    14  H    4.722359   3.758783   3.525150   4.452515   4.501725
    15  H    4.566775   2.770721   2.188128   3.421055   3.590561
    16  Cu   5.738135   4.760259   4.317090   4.981621   5.771072
    17  H    9.752543   8.165371   7.371615   8.059360   9.078946
    18  H   10.677150   9.540939   8.868938   9.479138  10.543021
    19  H    9.643126   8.877031   8.366742   8.673800   9.930553
    20  C   10.048878   8.990281   8.368757   8.822667  10.007271
    21  C    9.077378   7.742063   7.047486   7.595339   8.719237
    22  H    7.815947   6.958552   6.512138   6.550401   7.980907
    23  C    8.383994   7.182063   6.592444   6.838702   8.156994
    24  H    7.839338   6.404319   5.764436   6.057099   7.326499
    25  O    8.539926   6.475228   5.521565   6.604695   7.257154
    26  C    8.274520   6.881537   6.163623   6.919459   7.856966
    27  H   10.758287   9.703208   9.085298   9.451023  10.708155
    28  N    7.423314   6.469193   5.938637   6.492271   7.507622
    29  C    7.645177   5.850553   5.002131   5.983898   6.741284
    30  O    6.571742   4.742438   3.913349   4.981569   5.636205
    31  H    8.315602   6.035295   5.017810   6.235104   6.717241
    32  H    9.217948   8.049174   7.472869   7.624477   8.995065
    33  Cl   6.255384   6.138102   5.982774   6.411973   7.090765
    34  H    3.036915   2.129654   2.506704   3.045803   2.440085
    35  H    3.034941   3.467605   3.819812   3.784058   4.281703
    36  O    2.438747   3.266265   3.798720   2.726602   4.161167
    37  H    3.230431   3.987209   4.425492   3.280344   4.881452
    38  H    9.072772   7.625215   6.862407   7.772236   8.566372
    39  H    8.019014   7.227121   6.731549   7.308914   8.259479
    40  H    7.266587   6.555302   6.130249   6.416504   7.624654
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207014   0.000000
    13  N    2.414762   2.659336   0.000000
    14  H    3.246561   3.564477   1.008222   0.000000
    15  H    2.879740   3.064477   1.010281   1.615080   0.000000
    16  Cu   2.906577   2.264722   2.023885   2.551350   2.512770
    17  H    6.779614   5.646534   6.566593   7.198447   6.410510
    18  H    7.561676   6.401019   7.311376   7.760973   7.462016
    19  H    6.541267   5.365631   6.792171   7.346247   7.085454
    20  C    6.938378   5.744326   6.995498   7.562570   7.144312
    21  C    6.025638   4.851170   5.996949   6.648582   5.986399
    22  H    4.857978   3.680046   5.695677   6.520677   5.824919
    23  C    5.446309   4.279472   5.970947   6.784137   5.939980
    24  H    5.054372   3.979990   5.547022   6.417239   5.364537
    25  O    5.897856   5.025402   5.094813   5.670769   4.638938
    26  C    5.242504   4.161254   4.743600   5.281782   4.771921
    27  H    7.682131   6.475581   7.920896   8.542136   8.027523
    28  N    4.345032   3.287916   4.041292   4.547479   4.368988
    29  C    4.846164   3.933245   4.062632   4.656291   3.798952
    30  O    3.929119   3.216237   2.904918   3.536552   2.583959
    31  H    5.922199   5.199525   4.987575   5.550733   4.363518
    32  H    6.363379   5.217003   7.028825   7.858449   6.971894
    33  Cl   3.910546   3.623798   3.185944   3.102908   4.076271
    34  H    3.442854   4.351969   2.535559   2.520630   2.506597
    35  H    2.077273   2.939714   2.069674   2.223520   2.890068
    36  O    1.307495   2.207849   3.600830   4.347903   4.006221
    37  H    1.868138   2.291585   4.281065   5.092928   4.661122
    38  H    6.086733   5.067562   5.254209   5.623761   5.284810
    39  H    5.002601   4.028617   4.540959   4.869107   4.982610
    40  H    4.152646   3.009650   4.419984   5.039493   4.801208
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939656   0.000000
    18  H    5.353305   2.471998   0.000000
    19  H    4.810503   3.048083   1.759361   0.000000
    20  C    5.056814   2.126231   1.085759   1.086601   0.000000
    21  C    4.233127   1.085383   2.169761   2.176958   1.523877
    22  H    4.123571   3.054926   3.807517   2.638609   2.800404
    23  C    4.422963   2.129720   3.474004   2.800248   2.524234
    24  H    4.291313   2.489893   4.322743   3.808306   3.480399
    25  O    4.067141   2.489390   4.436124   4.903871   4.257022
    26  C    2.955629   2.104980   2.739256   2.830515   2.518399
    27  H    6.025304   2.451772   1.756714   1.749956   1.084770
    28  N    2.034651   3.414839   3.372948   2.817466   3.065135
    29  C    2.802093   2.688504   4.117911   4.261070   3.871653
    30  O    2.065631   3.860208   5.126042   5.030713   4.838388
    31  H    4.342629   3.397691   5.395138   5.817114   5.203056
    32  H    5.502572   2.449437   3.743618   3.125694   2.752668
    33  Cl   2.287865   6.583042   6.173111   5.493393   6.049352
    34  H    4.540055   8.837896   9.806899   9.226711   9.432634
    35  H    3.303682   8.061767   8.522608   7.655970   8.106948
    36  O    4.183590   7.748160   8.549508   7.370308   7.833897
    37  H    4.487407   7.523712   8.308787   7.012493   7.509447
    38  H    3.496562   2.397855   2.474733   3.134194   2.705131
    39  H    2.543820   3.916292   3.213715   2.773856   3.155880
    40  H    2.508873   3.575818   3.508767   2.450868   2.930872
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184265   0.000000
    23  C    1.525523   1.087345   0.000000
    24  H    2.181578   1.758780   1.086218   0.000000
    25  O    2.860121   4.164995   3.408082   2.939193   0.000000
    26  C    1.538601   2.873736   2.549857   2.799083   2.366927
    27  H    2.148416   3.116435   2.751785   3.748629   4.860151
    28  N    2.538518   2.861995   3.090588   3.417563   3.591078
    29  C    2.540409   3.527912   3.069693   2.739773   1.297582
    30  O    3.564206   4.014170   3.805707   3.327379   2.205609
    31  H    3.772609   4.838545   4.120732   3.456050   0.961135
    32  H    2.147354   1.744637   1.084507   1.751275   4.128141
    33  Cl   5.740657   5.546107   6.082094   6.229822   6.123013
    34  H    8.339061   7.802670   8.095752   7.491252   7.096035
    35  H    7.312369   6.505541   7.067696   6.756697   6.946005
    36  O    6.972419   5.499865   6.183293   5.784693   6.996561
    37  H    6.716630   5.022665   5.779917   5.445179   7.046068
    38  H    2.141830   3.851935   3.467443   3.775634   2.659262
    39  H    3.066500   3.587904   3.849953   4.322771   4.293660
    40  H    2.545972   2.136406   2.674431   3.140419   4.123807
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458661   0.000000
    28  N    1.472915   4.072627   0.000000
    29  C    1.509043   4.669614   2.406012   0.000000
    30  O    2.392681   5.683617   2.637353   1.215335   0.000000
    31  H    3.209891   5.786003   4.274455   1.868955   2.298759
    32  H    3.479925   2.534766   4.092919   4.023517   4.828895
    33  Cl   4.514338   7.065151   3.202300   4.850313   4.278526
    34  H    7.177061  10.302331   6.540356   6.283819   5.070795
    35  H    6.207537   8.995867   5.152310   5.821306   4.754553
    36  O    6.364900   8.481769   5.455951   6.008387   5.143930
    37  H    6.310833   8.064158   5.426798   6.087205   5.376093
    38  H    1.086529   3.678597   2.082254   2.072882   2.964922
    39  H    2.059055   4.215861   1.007394   3.172944   3.427256
    40  H    2.060241   3.806106   1.009486   3.008030   3.226905
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.826044   0.000000
    33  Cl   6.487375   7.095558   0.000000
    34  H    6.728183   9.089123   5.262458   0.000000
    35  H    6.915784   8.069998   3.323065   2.502165   0.000000
    36  O    6.997109   6.982532   4.932174   3.935145   2.690788
    37  H    7.126991   6.481174   5.287342   4.859746   3.522487
    38  H    3.504648   4.270292   4.745279   7.714888   6.799120
    39  H    5.013859   4.761155   2.964885   7.060578   5.516831
    40  H    4.814010   3.614444   3.525404   6.808786   5.230124
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960418   0.000000
    38  H    7.266908   7.276776   0.000000
    39  H    6.104509   6.101795   2.198456   0.000000
    40  H    5.099620   4.909641   2.850006   1.612422   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.37D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.719922    0.169287   -0.069709
      2          6           0        3.911057   -0.722868   -0.477698
      3          6           0        5.176781   -0.430168    0.320552
      4          1           0        5.416120    0.629155    0.303281
      5          1           0        6.011221   -0.966835   -0.119681
      6          1           0        5.083886   -0.742210    1.353613
      7          6           0        3.568368   -2.209496   -0.464558
      8          1           0        2.681807   -2.440815   -1.049038
      9          1           0        3.408445   -2.569051    0.547842
     10          1           0        4.387965   -2.778524   -0.890232
     11          6           0        2.010432   -0.218870    1.211344
     12          8           0        0.808309   -0.235190    1.318663
     13          7           0        1.704654    0.268763   -1.133819
     14          1           0        2.018497    0.933570   -1.823779
     15          1           0        1.614435   -0.615915   -1.613270
     16         29           0       -0.139934    0.775214   -0.472673
     17          1           0       -4.546493   -1.412859   -0.031347
     18          1           0       -5.425958    0.862473    0.368877
     19          1           0       -4.384423    1.036125    1.776144
     20          6           0       -4.906958    0.317036    1.151188
     21          6           0       -3.959406   -0.724182    0.567910
     22          1           0       -2.670233   -0.893846    2.322978
     23          6           0       -3.257848   -1.524902    1.660560
     24          1           0       -2.600920   -2.287779    1.252720
     25          8           0       -2.791691   -2.065869   -1.671868
     26          6           0       -2.971711   -0.069336   -0.413380
     27          1           0       -5.651118   -0.171270    1.771276
     28          7           0       -2.058098    0.915109    0.191314
     29          6           0       -2.129105   -1.075359   -1.158459
     30          8           0       -0.927847   -0.949096   -1.292904
     31          1           0       -2.206627   -2.650404   -2.161562
     32          1           0       -3.997646   -2.025006    2.275986
     33         17           0        0.332597    3.001603   -0.239792
     34          1           0        4.112156   -0.433859   -1.507070
     35          1           0        3.086980    1.175944    0.111070
     36          8           0        2.813483   -0.488926    2.207197
     37          1           0        2.302791   -0.686575    2.996202
     38          1           0       -3.546626    0.436866   -1.183950
     39          1           0       -2.387480    1.853919    0.033241
     40          1           0       -2.015972    0.797103    1.192994
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5188702      0.1925909      0.1748589
 Leave Link  202 at Fri Aug  6 12:25:41 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37870-102.75032 -39.75275 -34.83673 -34.82342
 Alpha  occ. eigenvalues --  -34.79745 -19.77480 -19.76200 -19.73543 -19.71527
 Alpha  occ. eigenvalues --  -14.85948 -14.85562 -10.78168 -10.76813 -10.66812
 Alpha  occ. eigenvalues --  -10.66257 -10.61237 -10.60906 -10.58106 -10.57768
 Alpha  occ. eigenvalues --  -10.57767 -10.57150  -9.82688  -7.47763  -7.47432
 Alpha  occ. eigenvalues --   -7.47419  -4.78101  -3.24138  -3.21546  -3.16342
 Alpha  occ. eigenvalues --   -1.32310  -1.30767  -1.22591  -1.20909  -1.08866
 Alpha  occ. eigenvalues --   -1.08449  -0.94267  -0.93694  -0.87009  -0.86528
 Alpha  occ. eigenvalues --   -0.85337  -0.80643  -0.80126  -0.75742  -0.74922
 Alpha  occ. eigenvalues --   -0.69699  -0.69520  -0.67348  -0.65745  -0.65052
 Alpha  occ. eigenvalues --   -0.63813  -0.63628  -0.61360  -0.59052  -0.58539
 Alpha  occ. eigenvalues --   -0.58277  -0.57753  -0.56924  -0.55734  -0.54837
 Alpha  occ. eigenvalues --   -0.54250  -0.54030  -0.53408  -0.53032  -0.52476
 Alpha  occ. eigenvalues --   -0.51670  -0.50914  -0.50126  -0.48376  -0.47895
 Alpha  occ. eigenvalues --   -0.46388  -0.46078  -0.45360  -0.45194  -0.44642
 Alpha  occ. eigenvalues --   -0.43818  -0.42823  -0.41855  -0.41620  -0.41217
 Alpha  occ. eigenvalues --   -0.41100  -0.40804  -0.40090  -0.39116  -0.34722
 Alpha  occ. eigenvalues --   -0.34601  -0.34422
 Alpha virt. eigenvalues --   -0.00540   0.00381   0.01011   0.01581   0.01758
 Alpha virt. eigenvalues --    0.02232   0.02679   0.03197   0.03627   0.04342
 Alpha virt. eigenvalues --    0.04616   0.04731   0.05051   0.05185   0.05479
 Alpha virt. eigenvalues --    0.06209   0.06621   0.06930   0.07098   0.07491
 Alpha virt. eigenvalues --    0.08204   0.08451   0.08978   0.09233   0.09326
 Alpha virt. eigenvalues --    0.09980   0.10484   0.10816   0.10930   0.11360
 Alpha virt. eigenvalues --    0.11530   0.11684   0.12113   0.12606   0.13083
 Alpha virt. eigenvalues --    0.13693   0.13809   0.13945   0.14290   0.14589
 Alpha virt. eigenvalues --    0.14713   0.15060   0.15300   0.15574   0.15615
 Alpha virt. eigenvalues --    0.15715   0.16030   0.16118   0.16612   0.16642
 Alpha virt. eigenvalues --    0.16740   0.17377   0.17596   0.17827   0.18121
 Alpha virt. eigenvalues --    0.18547   0.18595   0.18807   0.19234   0.19608
 Alpha virt. eigenvalues --    0.19666   0.19863   0.20225   0.20809   0.21020
 Alpha virt. eigenvalues --    0.21105   0.21288   0.21469   0.22321   0.22797
 Alpha virt. eigenvalues --    0.23074   0.23102   0.23524   0.23869   0.24197
 Alpha virt. eigenvalues --    0.24429   0.24842   0.25470   0.25557   0.25953
 Alpha virt. eigenvalues --    0.26568   0.26904   0.27141   0.27423   0.27834
 Alpha virt. eigenvalues --    0.28242   0.28670   0.29173   0.29490   0.29819
 Alpha virt. eigenvalues --    0.30522   0.30766   0.31023   0.31249   0.31554
 Alpha virt. eigenvalues --    0.32038   0.32403   0.32566   0.33182   0.33342
 Alpha virt. eigenvalues --    0.33598   0.34050   0.34360   0.34517   0.34736
 Alpha virt. eigenvalues --    0.35605   0.35844   0.36427   0.36838   0.37009
 Alpha virt. eigenvalues --    0.37406   0.37737   0.37987   0.38467   0.38873
 Alpha virt. eigenvalues --    0.39353   0.39753   0.40776   0.41302   0.41700
 Alpha virt. eigenvalues --    0.41880   0.42380   0.43427   0.43931   0.45034
 Alpha virt. eigenvalues --    0.45082   0.45662   0.45912   0.46945   0.47152
 Alpha virt. eigenvalues --    0.47926   0.49476   0.50452   0.50693   0.51094
 Alpha virt. eigenvalues --    0.51631   0.51697   0.52873   0.52982   0.53940
 Alpha virt. eigenvalues --    0.54654   0.55248   0.55819   0.56278   0.57697
 Alpha virt. eigenvalues --    0.58370   0.58890   0.59159   0.59345   0.60308
 Alpha virt. eigenvalues --    0.61437   0.62098   0.62355   0.63032   0.64184
 Alpha virt. eigenvalues --    0.64515   0.65704   0.66255   0.66874   0.68192
 Alpha virt. eigenvalues --    0.69094   0.69952   0.70431   0.70695   0.71396
 Alpha virt. eigenvalues --    0.71813   0.72908   0.73775   0.74215   0.74970
 Alpha virt. eigenvalues --    0.75409   0.75723   0.76152   0.76244   0.76767
 Alpha virt. eigenvalues --    0.76911   0.77916   0.78281   0.78502   0.79933
 Alpha virt. eigenvalues --    0.80202   0.81021   0.81351   0.81960   0.82312
 Alpha virt. eigenvalues --    0.82884   0.83028   0.84168   0.84552   0.85106
 Alpha virt. eigenvalues --    0.85768   0.86666   0.87679   0.88246   0.88904
 Alpha virt. eigenvalues --    0.90391   0.91239   0.92828   0.94246   0.96667
 Alpha virt. eigenvalues --    0.97913   0.98214   0.99316   1.00224   1.01139
 Alpha virt. eigenvalues --    1.03268   1.05467   1.05693   1.06905   1.07422
 Alpha virt. eigenvalues --    1.09227   1.10620   1.11019   1.12339   1.13640
 Alpha virt. eigenvalues --    1.14715   1.14944   1.15691   1.17178   1.18832
 Alpha virt. eigenvalues --    1.19620   1.20673   1.21712   1.22302   1.23002
 Alpha virt. eigenvalues --    1.25039   1.26607   1.27375   1.28404   1.28978
 Alpha virt. eigenvalues --    1.30722   1.31547   1.32407   1.33919   1.34491
 Alpha virt. eigenvalues --    1.35059   1.36459   1.38474   1.39711   1.40020
 Alpha virt. eigenvalues --    1.41963   1.44238   1.46823   1.47926   1.48988
 Alpha virt. eigenvalues --    1.52694   1.53279   1.53606   1.54465   1.55155
 Alpha virt. eigenvalues --    1.55790   1.57236   1.57588   1.58318   1.59262
 Alpha virt. eigenvalues --    1.59778   1.61158   1.61808   1.63242   1.63711
 Alpha virt. eigenvalues --    1.64056   1.65040   1.66056   1.66757   1.67432
 Alpha virt. eigenvalues --    1.67736   1.68208   1.69389   1.69660   1.71054
 Alpha virt. eigenvalues --    1.71831   1.72118   1.73256   1.74034   1.74193
 Alpha virt. eigenvalues --    1.75305   1.76531   1.76815   1.77604   1.78546
 Alpha virt. eigenvalues --    1.79715   1.80717   1.81208   1.81437   1.83323
 Alpha virt. eigenvalues --    1.83797   1.84890   1.86224   1.87379   1.88543
 Alpha virt. eigenvalues --    1.89089   1.89601   1.89714   1.90177   1.91315
 Alpha virt. eigenvalues --    1.92175   1.93608   1.95589   1.95654   1.96483
 Alpha virt. eigenvalues --    1.99025   1.99685   2.00472   2.01625   2.03144
 Alpha virt. eigenvalues --    2.03619   2.05589   2.06519   2.07199   2.08824
 Alpha virt. eigenvalues --    2.09529   2.11549   2.12578   2.13879   2.15274
 Alpha virt. eigenvalues --    2.16659   2.17686   2.18559   2.19018   2.19816
 Alpha virt. eigenvalues --    2.20890   2.23109   2.23901   2.25059   2.25970
 Alpha virt. eigenvalues --    2.26863   2.27843   2.28557   2.29060   2.30789
 Alpha virt. eigenvalues --    2.32129   2.34935   2.36005   2.39087   2.39459
 Alpha virt. eigenvalues --    2.41196   2.44208   2.45758   2.47543   2.48421
 Alpha virt. eigenvalues --    2.49257   2.50725   2.51449   2.53442   2.55628
 Alpha virt. eigenvalues --    2.58819   2.59644   2.60298   2.61419   2.62513
 Alpha virt. eigenvalues --    2.63299   2.63824   2.64073   2.64533   2.64769
 Alpha virt. eigenvalues --    2.65336   2.66661   2.67105   2.68316   2.69037
 Alpha virt. eigenvalues --    2.70984   2.71982   2.73250   2.74347   2.75743
 Alpha virt. eigenvalues --    2.76134   2.76368   2.77484   2.78664   2.79546
 Alpha virt. eigenvalues --    2.79953   2.81602   2.83304   2.83847   2.85075
 Alpha virt. eigenvalues --    2.85737   2.87349   2.87776   2.88785   2.89868
 Alpha virt. eigenvalues --    2.91067   2.93409   2.96224   2.97072   2.97755
 Alpha virt. eigenvalues --    2.98189   2.99032   3.00299   3.01435   3.03838
 Alpha virt. eigenvalues --    3.07001   3.08126   3.08733   3.09165   3.10134
 Alpha virt. eigenvalues --    3.12655   3.13465   3.14382   3.15516   3.17385
 Alpha virt. eigenvalues --    3.18537   3.19142   3.21029   3.24121   3.25301
 Alpha virt. eigenvalues --    3.27258   3.28542   3.31853   3.33431   3.34229
 Alpha virt. eigenvalues --    3.35774   3.36450   3.40710   3.41249   3.42678
 Alpha virt. eigenvalues --    3.46322   3.47814   3.50246   3.60435   3.62734
 Alpha virt. eigenvalues --    3.69763   3.73220   3.74744   3.76402   3.82639
 Alpha virt. eigenvalues --    3.85377   3.93699   3.94668   3.95103   3.95639
 Alpha virt. eigenvalues --    3.98215   3.98695   3.99355   3.99543   4.00163
 Alpha virt. eigenvalues --    4.01429   4.02056   4.02892   4.04079   4.05629
 Alpha virt. eigenvalues --    4.08252   4.09465   4.11036   4.11329   4.16792
 Alpha virt. eigenvalues --    4.22785   4.25098   4.25629   4.26660   4.31086
 Alpha virt. eigenvalues --    4.40060   4.43245   4.46633   4.47564   4.49862
 Alpha virt. eigenvalues --    4.54273   4.89114   4.89679   4.98678   5.00139
 Alpha virt. eigenvalues --    5.18627   5.20042   5.25125   5.29000   5.47136
 Alpha virt. eigenvalues --    5.48501   5.60521   5.62648   5.84573   5.87159
 Alpha virt. eigenvalues --    6.11497   6.14838   7.62011   7.66115   7.67515
 Alpha virt. eigenvalues --    7.72041   7.79669  10.07175  10.14336  10.20236
 Alpha virt. eigenvalues --   10.30909  24.21295  24.22158  24.24975  24.26392
 Alpha virt. eigenvalues --   24.27914  24.29171  24.41290  24.42319  24.42629
 Alpha virt. eigenvalues --   24.43271  26.30871  26.51721  26.82049  32.99823
 Alpha virt. eigenvalues --   36.10367  36.12556  43.73215  43.77634  43.85355
 Alpha virt. eigenvalues --   50.49132  50.50524  50.60913  50.63044 185.52841
 Alpha virt. eigenvalues --  217.11965 982.31982
  Beta  occ. eigenvalues -- -325.37867-102.74957 -39.72345 -34.79723 -34.79357
  Beta  occ. eigenvalues --  -34.78903 -19.77475 -19.76201 -19.73380 -19.71519
  Beta  occ. eigenvalues --  -14.85740 -14.85341 -10.78171 -10.76811 -10.66816
  Beta  occ. eigenvalues --  -10.66264 -10.61233 -10.60900 -10.58106 -10.57768
  Beta  occ. eigenvalues --  -10.57766 -10.57148  -9.82613  -7.47509  -7.47388
  Beta  occ. eigenvalues --   -7.47376  -4.71609  -3.14138  -3.13271  -3.12633
  Beta  occ. eigenvalues --   -1.32210  -1.30762  -1.22371  -1.20896  -1.08528
  Beta  occ. eigenvalues --   -1.08110  -0.94186  -0.93617  -0.86695  -0.86226
  Beta  occ. eigenvalues --   -0.85302  -0.80639  -0.80122  -0.75606  -0.74858
  Beta  occ. eigenvalues --   -0.69623  -0.69445  -0.66514  -0.65553  -0.64658
  Beta  occ. eigenvalues --   -0.63616  -0.62013  -0.58924  -0.58689  -0.58094
  Beta  occ. eigenvalues --   -0.57214  -0.56727  -0.54618  -0.54455  -0.53161
  Beta  occ. eigenvalues --   -0.52688  -0.52356  -0.51615  -0.51354  -0.50894
  Beta  occ. eigenvalues --   -0.50548  -0.49936  -0.47962  -0.47834  -0.46369
  Beta  occ. eigenvalues --   -0.46166  -0.45421  -0.45034  -0.44487  -0.43874
  Beta  occ. eigenvalues --   -0.43550  -0.41820  -0.41627  -0.41300  -0.41141
  Beta  occ. eigenvalues --   -0.40560  -0.39916  -0.39131  -0.37507  -0.34364
  Beta  occ. eigenvalues --   -0.34178
  Beta virt. eigenvalues --   -0.03843  -0.00491   0.00402   0.01019   0.01588
  Beta virt. eigenvalues --    0.01769   0.02248   0.02699   0.03210   0.03630
  Beta virt. eigenvalues --    0.04353   0.04639   0.04737   0.05067   0.05196
  Beta virt. eigenvalues --    0.05518   0.06214   0.06630   0.06961   0.07129
  Beta virt. eigenvalues --    0.07496   0.08212   0.08465   0.08987   0.09297
  Beta virt. eigenvalues --    0.09351   0.09984   0.10492   0.10872   0.10952
  Beta virt. eigenvalues --    0.11375   0.11539   0.11695   0.12131   0.12640
  Beta virt. eigenvalues --    0.13104   0.13702   0.13823   0.13956   0.14299
  Beta virt. eigenvalues --    0.14609   0.14736   0.15130   0.15324   0.15591
  Beta virt. eigenvalues --    0.15640   0.15757   0.16073   0.16126   0.16618
  Beta virt. eigenvalues --    0.16667   0.16756   0.17397   0.17604   0.17853
  Beta virt. eigenvalues --    0.18144   0.18562   0.18630   0.18862   0.19264
  Beta virt. eigenvalues --    0.19617   0.19717   0.19876   0.20305   0.20818
  Beta virt. eigenvalues --    0.21037   0.21117   0.21323   0.21525   0.22380
  Beta virt. eigenvalues --    0.22828   0.23090   0.23145   0.23608   0.23904
  Beta virt. eigenvalues --    0.24230   0.24478   0.24862   0.25489   0.25598
  Beta virt. eigenvalues --    0.26007   0.26609   0.26943   0.27159   0.27453
  Beta virt. eigenvalues --    0.27896   0.28260   0.28690   0.29245   0.29519
  Beta virt. eigenvalues --    0.29847   0.30545   0.30789   0.31068   0.31286
  Beta virt. eigenvalues --    0.31595   0.32075   0.32435   0.32607   0.33214
  Beta virt. eigenvalues --    0.33399   0.33645   0.34068   0.34435   0.34584
  Beta virt. eigenvalues --    0.34775   0.35643   0.35862   0.36460   0.36902
  Beta virt. eigenvalues --    0.37088   0.37438   0.37752   0.38068   0.38511
  Beta virt. eigenvalues --    0.38939   0.39379   0.39798   0.40821   0.41361
  Beta virt. eigenvalues --    0.41731   0.41913   0.42427   0.43460   0.43991
  Beta virt. eigenvalues --    0.45088   0.45147   0.45709   0.45957   0.46960
  Beta virt. eigenvalues --    0.47179   0.47950   0.49497   0.50480   0.50771
  Beta virt. eigenvalues --    0.51247   0.51696   0.51780   0.52913   0.53032
  Beta virt. eigenvalues --    0.54007   0.54707   0.55369   0.55889   0.56453
  Beta virt. eigenvalues --    0.57764   0.58412   0.58939   0.59223   0.59414
  Beta virt. eigenvalues --    0.60369   0.61492   0.62123   0.62409   0.63102
  Beta virt. eigenvalues --    0.64214   0.64549   0.65755   0.66359   0.66924
  Beta virt. eigenvalues --    0.68234   0.69191   0.69995   0.70473   0.70714
  Beta virt. eigenvalues --    0.71415   0.71865   0.72929   0.73806   0.74299
  Beta virt. eigenvalues --    0.74986   0.75425   0.75745   0.76179   0.76264
  Beta virt. eigenvalues --    0.76818   0.76938   0.77936   0.78326   0.78530
  Beta virt. eigenvalues --    0.80018   0.80237   0.81082   0.81385   0.82005
  Beta virt. eigenvalues --    0.82328   0.82918   0.83081   0.84177   0.84617
  Beta virt. eigenvalues --    0.85223   0.85940   0.86722   0.87842   0.88408
  Beta virt. eigenvalues --    0.88925   0.90416   0.91359   0.92906   0.94490
  Beta virt. eigenvalues --    0.96787   0.98052   0.98342   0.99456   1.00294
  Beta virt. eigenvalues --    1.01243   1.03369   1.05561   1.05774   1.06967
  Beta virt. eigenvalues --    1.07565   1.09386   1.10792   1.11178   1.12416
  Beta virt. eigenvalues --    1.13807   1.14883   1.15002   1.15835   1.17231
  Beta virt. eigenvalues --    1.18881   1.19715   1.20725   1.21740   1.22416
  Beta virt. eigenvalues --    1.23220   1.25084   1.26662   1.27461   1.28490
  Beta virt. eigenvalues --    1.29043   1.30943   1.31596   1.32514   1.33987
  Beta virt. eigenvalues --    1.34565   1.35094   1.36493   1.38618   1.39850
  Beta virt. eigenvalues --    1.40113   1.42031   1.44418   1.46953   1.48000
  Beta virt. eigenvalues --    1.49019   1.52880   1.53312   1.53671   1.54493
  Beta virt. eigenvalues --    1.55203   1.55807   1.57308   1.57610   1.58409
  Beta virt. eigenvalues --    1.59314   1.59801   1.61251   1.62069   1.63374
  Beta virt. eigenvalues --    1.63746   1.64217   1.65095   1.66076   1.66790
  Beta virt. eigenvalues --    1.67601   1.67984   1.68281   1.69426   1.69747
  Beta virt. eigenvalues --    1.71144   1.71879   1.72235   1.73300   1.74208
  Beta virt. eigenvalues --    1.74240   1.75371   1.76639   1.76838   1.77666
  Beta virt. eigenvalues --    1.78623   1.79787   1.80772   1.81268   1.81478
  Beta virt. eigenvalues --    1.83349   1.83877   1.85055   1.86281   1.87448
  Beta virt. eigenvalues --    1.88799   1.89231   1.89666   1.89798   1.90281
  Beta virt. eigenvalues --    1.91367   1.92214   1.93687   1.95689   1.96365
  Beta virt. eigenvalues --    1.96666   1.99248   1.99818   2.00579   2.01721
  Beta virt. eigenvalues --    2.03443   2.03844   2.05718   2.06763   2.07286
  Beta virt. eigenvalues --    2.08914   2.09782   2.11712   2.12730   2.13991
  Beta virt. eigenvalues --    2.15363   2.16814   2.17888   2.18645   2.19111
  Beta virt. eigenvalues --    2.19930   2.20963   2.23188   2.24130   2.25143
  Beta virt. eigenvalues --    2.26037   2.26913   2.28174   2.28724   2.29377
  Beta virt. eigenvalues --    2.30974   2.32568   2.35723   2.36639   2.39319
  Beta virt. eigenvalues --    2.39854   2.42071   2.44234   2.45834   2.47700
  Beta virt. eigenvalues --    2.48449   2.49404   2.51175   2.51839   2.53744
  Beta virt. eigenvalues --    2.55940   2.58891   2.59667   2.60459   2.61514
  Beta virt. eigenvalues --    2.62623   2.63336   2.63935   2.64145   2.64554
  Beta virt. eigenvalues --    2.64829   2.65375   2.66712   2.67244   2.68329
  Beta virt. eigenvalues --    2.69142   2.71121   2.72077   2.73548   2.74529
  Beta virt. eigenvalues --    2.75772   2.76205   2.76408   2.77623   2.78867
  Beta virt. eigenvalues --    2.79592   2.80034   2.81688   2.83348   2.83876
  Beta virt. eigenvalues --    2.85089   2.85767   2.87406   2.87803   2.88841
  Beta virt. eigenvalues --    2.89893   2.91114   2.93530   2.96288   2.97140
  Beta virt. eigenvalues --    2.97784   2.98255   2.99071   3.00358   3.01537
  Beta virt. eigenvalues --    3.03936   3.07177   3.08156   3.08931   3.09292
  Beta virt. eigenvalues --    3.10197   3.12682   3.13535   3.14412   3.15572
  Beta virt. eigenvalues --    3.17418   3.18580   3.19172   3.21057   3.24288
  Beta virt. eigenvalues --    3.25379   3.27301   3.28654   3.31926   3.33442
  Beta virt. eigenvalues --    3.34268   3.35865   3.36517   3.40795   3.41299
  Beta virt. eigenvalues --    3.42709   3.46433   3.47925   3.50263   3.60459
  Beta virt. eigenvalues --    3.62754   3.69875   3.73345   3.74902   3.76446
  Beta virt. eigenvalues --    3.82762   3.85405   3.93702   3.94695   3.95108
  Beta virt. eigenvalues --    3.95650   3.98246   3.98710   3.99403   3.99564
  Beta virt. eigenvalues --    4.00215   4.01727   4.02660   4.03483   4.05786
  Beta virt. eigenvalues --    4.07488   4.09068   4.10782   4.12023   4.16072
  Beta virt. eigenvalues --    4.21165   4.23230   4.25164   4.26233   4.26741
  Beta virt. eigenvalues --    4.32928   4.40535   4.43484   4.46670   4.47594
  Beta virt. eigenvalues --    4.50061   4.54479   4.89238   4.89809   4.98789
  Beta virt. eigenvalues --    5.00251   5.18626   5.20041   5.25231   5.29027
  Beta virt. eigenvalues --    5.47428   5.48559   5.60561   5.62652   5.84614
  Beta virt. eigenvalues --    5.87181   6.11566   6.14920   7.63985   7.67803
  Beta virt. eigenvalues --    7.69183   7.74123   7.90357  10.07312  10.16983
  Beta virt. eigenvalues --   10.22996  10.34410  24.21294  24.22157  24.24972
  Beta virt. eigenvalues --   24.26392  24.27916  24.29174  24.41290  24.42320
  Beta virt. eigenvalues --   24.42630  24.43272  26.30910  26.51759  26.82220
  Beta virt. eigenvalues --   33.02659  36.10549  36.12739  43.75223  43.79787
  Beta virt. eigenvalues --   43.88073  50.49154  50.50530  50.61017  50.63054
  Beta virt. eigenvalues --  185.53844 217.12021 982.32170
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   18.435317  -3.469850  -0.422100   0.010952   0.040127  -0.074493
     2  C   -3.469850   8.444636  -0.054914  -0.019754  -0.069381   0.081007
     3  C   -0.422100  -0.054914   5.987852   0.404071   0.411089   0.385882
     4  H    0.010952  -0.019754   0.404071   0.564849  -0.013844  -0.049057
     5  H    0.040127  -0.069381   0.411089  -0.013844   0.534188  -0.037395
     6  H   -0.074493   0.081007   0.385882  -0.049057  -0.037395   0.535843
     7  C    1.021736  -0.601171  -0.364674   0.000268  -0.007680  -0.017966
     8  H   -0.168726   0.014432   0.026762  -0.005007   0.000994  -0.002533
     9  H    0.001734   0.072027  -0.005409  -0.001571   0.004484   0.005168
    10  H    0.031975  -0.073280  -0.002299   0.001076  -0.002876   0.004387
    11  C   -7.501156   0.692269   0.491130   0.001864  -0.008806  -0.009086
    12  O    0.316704  -0.029917  -0.014590   0.000301   0.000076   0.000217
    13  N   -1.769692  -0.072198   0.118885  -0.011039  -0.009596   0.010100
    14  H   -0.046890   0.004761   0.013615  -0.000577  -0.000745   0.001430
    15  H   -0.114356   0.105526  -0.018759   0.001102   0.001485  -0.000006
    16  Cu   1.141455   0.017200  -0.072633  -0.000791   0.000391  -0.005904
    17  H   -0.003156   0.000499   0.000005  -0.000001  -0.000001   0.000006
    18  H    0.000523  -0.000014   0.000004   0.000001   0.000000  -0.000001
    19  H    0.001312  -0.000194  -0.000037  -0.000006  -0.000002   0.000006
    20  C   -0.000369  -0.000273   0.000066   0.000002  -0.000001   0.000000
    21  C   -0.117490   0.020206   0.000237   0.000079   0.000008   0.000165
    22  H    0.002810   0.000479  -0.000015   0.000005  -0.000008   0.000032
    23  C    0.056408  -0.005989  -0.000010   0.000071   0.000006  -0.000092
    24  H    0.001462  -0.001392  -0.000062  -0.000019   0.000001  -0.000028
    25  O   -0.008934   0.002257   0.000088   0.000001   0.000004   0.000006
    26  C    0.323510  -0.065726   0.000591  -0.000257  -0.000009  -0.000604
    27  H   -0.000361   0.000043   0.000000   0.000000   0.000000   0.000000
    28  N   -0.261524   0.021959  -0.000455  -0.000394   0.000039   0.000221
    29  C   -0.098608   0.017601  -0.005713  -0.000185  -0.000216   0.000387
    30  O    0.049739  -0.005976  -0.001489  -0.000020   0.000008   0.000017
    31  H    0.002823  -0.001173  -0.000219  -0.000007  -0.000009   0.000002
    32  H   -0.001454   0.000242   0.000020   0.000004   0.000000   0.000005
    33  Cl  -0.475962  -0.006595   0.014904  -0.002396   0.000032   0.001483
    34  H   -0.147738   0.598464  -0.063659  -0.011875  -0.011692   0.009918
    35  H    0.346635  -0.010948  -0.106336  -0.022457   0.001733   0.004468
    36  O    0.038760  -0.044054   0.045112   0.003033   0.001757  -0.015167
    37  H   -0.145685   0.019781  -0.006021   0.000250  -0.000548  -0.000886
    38  H    0.010241  -0.003228  -0.000196  -0.000046  -0.000009   0.000003
    39  H    0.016203   0.001506   0.000336   0.000213   0.000008  -0.000077
    40  H   -0.065040   0.007105   0.000760  -0.000051   0.000056  -0.000026
               7          8          9         10         11         12
     1  C    1.021736  -0.168726   0.001734   0.031975  -7.501156   0.316704
     2  C   -0.601171   0.014432   0.072027  -0.073280   0.692269  -0.029917
     3  C   -0.364674   0.026762  -0.005409  -0.002299   0.491130  -0.014590
     4  H    0.000268  -0.005007  -0.001571   0.001076   0.001864   0.000301
     5  H   -0.007680   0.000994   0.004484  -0.002876  -0.008806   0.000076
     6  H   -0.017966  -0.002533   0.005168   0.004387  -0.009086   0.000217
     7  C    6.163290   0.339162   0.380694   0.421871  -0.640728   0.018019
     8  H    0.339162   0.604895  -0.047865  -0.030529   0.103492  -0.002218
     9  H    0.380694  -0.047865   0.510794  -0.018145  -0.073623   0.002880
    10  H    0.421871  -0.030529  -0.018145   0.509827  -0.023228  -0.000211
    11  C   -0.640728   0.103492  -0.073623  -0.023228  11.713316  -0.013936
    12  O    0.018019  -0.002218   0.002880  -0.000211  -0.013936   8.003524
    13  N   -0.108111   0.042001  -0.023792   0.002119   1.244897  -0.041016
    14  H    0.002724   0.005303  -0.001213   0.000449   0.009797   0.003699
    15  H   -0.017078  -0.007938   0.001746  -0.001440   0.047186  -0.013915
    16  Cu   0.112762   0.010677   0.006457  -0.004284  -1.418039   0.238484
    17  H    0.000028  -0.000033  -0.000027   0.000026   0.001459   0.000012
    18  H   -0.000003  -0.000004   0.000002  -0.000001  -0.000199  -0.000045
    19  H    0.000117   0.000046  -0.000014   0.000007  -0.003203   0.000031
    20  C   -0.000130   0.000020  -0.000015   0.000006  -0.000519   0.001459
    21  C   -0.005606  -0.003603   0.000403   0.000137   0.120071   0.001346
    22  H    0.000942   0.000015  -0.000167   0.000082  -0.010854   0.005403
    23  C    0.001525   0.000301  -0.000048  -0.000151  -0.050998   0.010820
    24  H    0.000378   0.000254   0.000006   0.000006  -0.000196  -0.000198
    25  O   -0.000652  -0.000341   0.000019   0.000008   0.008767   0.000493
    26  C    0.024424   0.013041  -0.001599  -0.000703  -0.308642  -0.037025
    27  H   -0.000011  -0.000013   0.000001   0.000000   0.000326   0.000130
    28  N   -0.009223  -0.001425   0.000158  -0.000198   0.241889  -0.026159
    29  C   -0.005799  -0.015847   0.001299   0.001788   0.040625   0.033579
    30  O    0.005358   0.000517   0.000352   0.000456  -0.040236  -0.011317
    31  H    0.000778  -0.001242   0.000073   0.000072  -0.002217   0.001100
    32  H   -0.000195   0.000014  -0.000041  -0.000009   0.001963   0.000927
    33  Cl  -0.015798   0.002862   0.000005  -0.000858   0.539228  -0.051348
    34  H   -0.067166  -0.008307   0.008581  -0.002487  -0.047255  -0.000770
    35  H    0.010164   0.003378   0.000884  -0.005378  -0.027967  -0.005434
    36  O   -0.026113   0.000751   0.006236   0.000195   0.271848  -0.102103
    37  H    0.000433   0.001374  -0.004743   0.000249   0.127996  -0.010596
    38  H    0.000841   0.000433  -0.000040   0.000002  -0.009888  -0.000609
    39  H    0.000339  -0.000378   0.000069   0.000059  -0.013225   0.001610
    40  H   -0.005787  -0.000485   0.000501  -0.000267   0.087745  -0.015375
              13         14         15         16         17         18
     1  C   -1.769692  -0.046890  -0.114356   1.141455  -0.003156   0.000523
     2  C   -0.072198   0.004761   0.105526   0.017200   0.000499  -0.000014
     3  C    0.118885   0.013615  -0.018759  -0.072633   0.000005   0.000004
     4  H   -0.011039  -0.000577   0.001102  -0.000791  -0.000001   0.000001
     5  H   -0.009596  -0.000745   0.001485   0.000391  -0.000001   0.000000
     6  H    0.010100   0.001430  -0.000006  -0.005904   0.000006  -0.000001
     7  C   -0.108111   0.002724  -0.017078   0.112762   0.000028  -0.000003
     8  H    0.042001   0.005303  -0.007938   0.010677  -0.000033  -0.000004
     9  H   -0.023792  -0.001213   0.001746   0.006457  -0.000027   0.000002
    10  H    0.002119   0.000449  -0.001440  -0.004284   0.000026  -0.000001
    11  C    1.244897   0.009797   0.047186  -1.418039   0.001459  -0.000199
    12  O   -0.041016   0.003699  -0.013915   0.238484   0.000012  -0.000045
    13  N    7.270319   0.336859   0.347420  -0.612343   0.001813  -0.000487
    14  H    0.336859   0.369520  -0.030728   0.023381   0.000176  -0.000047
    15  H    0.347420  -0.030728   0.393512  -0.028018   0.000264  -0.000032
    16  Cu  -0.612343   0.023381  -0.028018  30.651998  -0.015207   0.008912
    17  H    0.001813   0.000176   0.000264  -0.015207   0.533073  -0.016162
    18  H   -0.000487  -0.000047  -0.000032   0.008912  -0.016162   0.551086
    19  H    0.000685   0.000226  -0.000316   0.017695   0.017962  -0.051256
    20  C    0.001353   0.000482   0.000056   0.127347  -0.086537   0.398721
    21  C    0.019366  -0.000933   0.018296  -0.485154   0.822636  -0.047166
    22  H    0.001256   0.000829  -0.000474   0.011556   0.019164  -0.003737
    23  C   -0.007059  -0.000561  -0.004337  -0.027527  -0.145559   0.021339
    24  H   -0.005162  -0.000420  -0.000764   0.028535  -0.022514  -0.000861
    25  O   -0.004330  -0.000555   0.000804  -0.022769  -0.003828   0.000518
    26  C   -0.316244   0.010764  -0.073575   1.874764  -0.535226   0.055095
    27  H   -0.000033   0.000003   0.000077  -0.002797  -0.015715  -0.012515
    28  N    0.104434  -0.008302   0.021009  -0.595335   0.075879  -0.023329
    29  C    0.329928  -0.018928   0.042447  -1.752676   0.152774  -0.040697
    30  O   -0.049176  -0.002888  -0.005989   0.226397  -0.005370   0.001263
    31  H    0.005321  -0.000291  -0.000435  -0.032201   0.002935  -0.000752
    32  H    0.000621   0.000010   0.000112  -0.005814  -0.001897  -0.000226
    33  Cl   0.014786   0.047137   0.001992  -0.320359  -0.001828   0.001383
    34  H   -0.046325  -0.007450   0.000389   0.039459  -0.000026   0.000004
    35  H   -0.016385  -0.008712   0.005269   0.017811  -0.000047  -0.000037
    36  O   -0.013163  -0.000258  -0.002753  -0.010379   0.000047  -0.000004
    37  H    0.010258  -0.000222   0.000497  -0.008820  -0.000010  -0.000008
    38  H   -0.000400   0.000788  -0.002388   0.020428  -0.017238  -0.002264
    39  H   -0.004915  -0.001634   0.000594   0.028883   0.004089   0.000960
    40  H    0.003087  -0.003553   0.005537  -0.061926  -0.004910   0.005106
              19         20         21         22         23         24
     1  C    0.001312  -0.000369  -0.117490   0.002810   0.056408   0.001462
     2  C   -0.000194  -0.000273   0.020206   0.000479  -0.005989  -0.001392
     3  C   -0.000037   0.000066   0.000237  -0.000015  -0.000010  -0.000062
     4  H   -0.000006   0.000002   0.000079   0.000005   0.000071  -0.000019
     5  H   -0.000002  -0.000001   0.000008  -0.000008   0.000006   0.000001
     6  H    0.000006   0.000000   0.000165   0.000032  -0.000092  -0.000028
     7  C    0.000117  -0.000130  -0.005606   0.000942   0.001525   0.000378
     8  H    0.000046   0.000020  -0.003603   0.000015   0.000301   0.000254
     9  H   -0.000014  -0.000015   0.000403  -0.000167  -0.000048   0.000006
    10  H    0.000007   0.000006   0.000137   0.000082  -0.000151   0.000006
    11  C   -0.003203  -0.000519   0.120071  -0.010854  -0.050998  -0.000196
    12  O    0.000031   0.001459   0.001346   0.005403   0.010820  -0.000198
    13  N    0.000685   0.001353   0.019366   0.001256  -0.007059  -0.005162
    14  H    0.000226   0.000482  -0.000933   0.000829  -0.000561  -0.000420
    15  H   -0.000316   0.000056   0.018296  -0.000474  -0.004337  -0.000764
    16  Cu   0.017695   0.127347  -0.485154   0.011556  -0.027527   0.028535
    17  H    0.017962  -0.086537   0.822636   0.019164  -0.145559  -0.022514
    18  H   -0.051256   0.398721  -0.047166  -0.003737   0.021339  -0.000861
    19  H    0.564760   0.366198   0.077587   0.008527  -0.041236  -0.002877
    20  C    0.366198   6.214830  -0.850486  -0.032603  -0.314754   0.044843
    21  C    0.077587  -0.850486  11.547169   0.286600  -1.100985  -0.136994
    22  H    0.008527  -0.032603   0.286600   0.587530   0.242035  -0.061459
    23  C   -0.041236  -0.314754  -1.100985   0.242035   6.503674   0.359782
    24  H   -0.002877   0.044843  -0.136994  -0.061459   0.359782   0.588993
    25  O   -0.001373   0.024160   0.042096  -0.000708  -0.051364   0.005728
    26  C   -0.055572   1.004617  -8.052891  -0.278367   0.867098   0.273461
    27  H   -0.044484   0.420146  -0.064771   0.005910  -0.011080   0.001592
    28  N    0.000758  -0.167338   1.422712   0.025442  -0.186639  -0.053831
    29  C   -0.000504  -0.523257   2.389049   0.079291   0.030503  -0.184625
    30  O   -0.002164   0.006792   0.004538  -0.002564  -0.010125   0.003342
    31  H    0.000246  -0.010790   0.022873   0.001485   0.013427  -0.006726
    32  H    0.004057  -0.010072  -0.067093  -0.030643   0.465248  -0.019758
    33  Cl  -0.004976   0.002101  -0.001772  -0.006941  -0.003155   0.001554
    34  H   -0.000020  -0.000075   0.000030  -0.000121   0.000001   0.000162
    35  H    0.000279  -0.000183  -0.004489  -0.000608  -0.000551   0.000329
    36  O    0.000000   0.000034   0.001509   0.000415  -0.000603   0.000013
    37  H   -0.000027   0.000030   0.000565  -0.001359   0.000032   0.000412
    38  H    0.002664  -0.012426  -0.287669  -0.004445   0.050723   0.003449
    39  H   -0.000566  -0.016626   0.057019   0.002246   0.025828  -0.002861
    40  H   -0.019775   0.028505   0.150210  -0.008078  -0.063915   0.008704
              25         26         27         28         29         30
     1  C   -0.008934   0.323510  -0.000361  -0.261524  -0.098608   0.049739
     2  C    0.002257  -0.065726   0.000043   0.021959   0.017601  -0.005976
     3  C    0.000088   0.000591   0.000000  -0.000455  -0.005713  -0.001489
     4  H    0.000001  -0.000257   0.000000  -0.000394  -0.000185  -0.000020
     5  H    0.000004  -0.000009   0.000000   0.000039  -0.000216   0.000008
     6  H    0.000006  -0.000604   0.000000   0.000221   0.000387   0.000017
     7  C   -0.000652   0.024424  -0.000011  -0.009223  -0.005799   0.005358
     8  H   -0.000341   0.013041  -0.000013  -0.001425  -0.015847   0.000517
     9  H    0.000019  -0.001599   0.000001   0.000158   0.001299   0.000352
    10  H    0.000008  -0.000703   0.000000  -0.000198   0.001788   0.000456
    11  C    0.008767  -0.308642   0.000326   0.241889   0.040625  -0.040236
    12  O    0.000493  -0.037025   0.000130  -0.026159   0.033579  -0.011317
    13  N   -0.004330  -0.316244  -0.000033   0.104434   0.329928  -0.049176
    14  H   -0.000555   0.010764   0.000003  -0.008302  -0.018928  -0.002888
    15  H    0.000804  -0.073575   0.000077   0.021009   0.042447  -0.005989
    16  Cu  -0.022769   1.874764  -0.002797  -0.595335  -1.752676   0.226397
    17  H   -0.003828  -0.535226  -0.015715   0.075879   0.152774  -0.005370
    18  H    0.000518   0.055095  -0.012515  -0.023329  -0.040697   0.001263
    19  H   -0.001373  -0.055572  -0.044484   0.000758  -0.000504  -0.002164
    20  C    0.024160   1.004617   0.420146  -0.167338  -0.523257   0.006792
    21  C    0.042096  -8.052891  -0.064771   1.422712   2.389049   0.004538
    22  H   -0.000708  -0.278367   0.005910   0.025442   0.079291  -0.002564
    23  C   -0.051364   0.867098  -0.011080  -0.186639   0.030503  -0.010125
    24  H    0.005728   0.273461   0.001592  -0.053831  -0.184625   0.003342
    25  O    7.699589   0.032772   0.000818   0.001064   0.268899  -0.094085
    26  C    0.032772  23.931947   0.022182  -3.093043  -9.028111   0.228637
    27  H    0.000818   0.022182   0.525236   0.002413   0.002284   0.000421
    28  N    0.001064  -3.093043   0.002413   7.389324   1.295295  -0.080553
    29  C    0.268899  -9.028111   0.002284   1.295295  12.171597   0.144511
    30  O   -0.094085   0.228637   0.000421  -0.080553   0.144511   7.886903
    31  H    0.260596  -0.198726  -0.000220   0.008981   0.190297  -0.019403
    32  H    0.001425  -0.078474  -0.005290   0.027650   0.024842  -0.000250
    33  Cl   0.000998   0.204708  -0.000042  -0.015812  -0.289042  -0.006191
    34  H    0.000142   0.002443   0.000000   0.001032  -0.003039  -0.000002
    35  H   -0.000306   0.006046  -0.000018   0.007577   0.012456  -0.000312
    36  O   -0.000018  -0.005522   0.000002  -0.001573   0.006065   0.000597
    37  H    0.000043  -0.000505  -0.000013   0.002410  -0.001699   0.000376
    38  H   -0.009758   0.795584  -0.000005  -0.141131  -0.096168  -0.009392
    39  H    0.001988  -0.156526  -0.002011   0.366144  -0.001970  -0.000363
    40  H    0.003688  -0.164521   0.002594   0.428130  -0.005767   0.005264
              31         32         33         34         35         36
     1  C    0.002823  -0.001454  -0.475962  -0.147738   0.346635   0.038760
     2  C   -0.001173   0.000242  -0.006595   0.598464  -0.010948  -0.044054
     3  C   -0.000219   0.000020   0.014904  -0.063659  -0.106336   0.045112
     4  H   -0.000007   0.000004  -0.002396  -0.011875  -0.022457   0.003033
     5  H   -0.000009   0.000000   0.000032  -0.011692   0.001733   0.001757
     6  H    0.000002   0.000005   0.001483   0.009918   0.004468  -0.015167
     7  C    0.000778  -0.000195  -0.015798  -0.067166   0.010164  -0.026113
     8  H   -0.001242   0.000014   0.002862  -0.008307   0.003378   0.000751
     9  H    0.000073  -0.000041   0.000005   0.008581   0.000884   0.006236
    10  H    0.000072  -0.000009  -0.000858  -0.002487  -0.005378   0.000195
    11  C   -0.002217   0.001963   0.539228  -0.047255  -0.027967   0.271848
    12  O    0.001100   0.000927  -0.051348  -0.000770  -0.005434  -0.102103
    13  N    0.005321   0.000621   0.014786  -0.046325  -0.016385  -0.013163
    14  H   -0.000291   0.000010   0.047137  -0.007450  -0.008712  -0.000258
    15  H   -0.000435   0.000112   0.001992   0.000389   0.005269  -0.002753
    16  Cu  -0.032201  -0.005814  -0.320359   0.039459   0.017811  -0.010379
    17  H    0.002935  -0.001897  -0.001828  -0.000026  -0.000047   0.000047
    18  H   -0.000752  -0.000226   0.001383   0.000004  -0.000037  -0.000004
    19  H    0.000246   0.004057  -0.004976  -0.000020   0.000279   0.000000
    20  C   -0.010790  -0.010072   0.002101  -0.000075  -0.000183   0.000034
    21  C    0.022873  -0.067093  -0.001772   0.000030  -0.004489   0.001509
    22  H    0.001485  -0.030643  -0.006941  -0.000121  -0.000608   0.000415
    23  C    0.013427   0.465248  -0.003155   0.000001  -0.000551  -0.000603
    24  H   -0.006726  -0.019758   0.001554   0.000162   0.000329   0.000013
    25  O    0.260596   0.001425   0.000998   0.000142  -0.000306  -0.000018
    26  C   -0.198726  -0.078474   0.204708   0.002443   0.006046  -0.005522
    27  H   -0.000220  -0.005290  -0.000042   0.000000  -0.000018   0.000002
    28  N    0.008981   0.027650  -0.015812   0.001032   0.007577  -0.001573
    29  C    0.190297   0.024842  -0.289042  -0.003039   0.012456   0.006065
    30  O   -0.019403  -0.000250  -0.006191  -0.000002  -0.000312   0.000597
    31  H    0.387892   0.000444  -0.002008   0.000063   0.000215   0.000033
    32  H    0.000444   0.502449  -0.000084  -0.000011  -0.000082  -0.000012
    33  Cl  -0.002008  -0.000084  18.002765  -0.002635   0.032151  -0.005284
    34  H    0.000063  -0.000011  -0.002635   0.537410   0.005187   0.000833
    35  H    0.000215  -0.000082   0.032151   0.005187   0.508491  -0.020374
    36  O    0.000033  -0.000012  -0.005284   0.000833  -0.020374   7.796420
    37  H   -0.000031   0.000087   0.003330  -0.001091   0.004118   0.242723
    38  H    0.002727  -0.004240  -0.009716  -0.000038   0.001582  -0.000044
    39  H   -0.000440   0.001824   0.026567   0.000173  -0.005703   0.000450
    40  H   -0.000779  -0.000655   0.048199   0.000641   0.001436  -0.000838
              37         38         39         40
     1  C   -0.145685   0.010241   0.016203  -0.065040
     2  C    0.019781  -0.003228   0.001506   0.007105
     3  C   -0.006021  -0.000196   0.000336   0.000760
     4  H    0.000250  -0.000046   0.000213  -0.000051
     5  H   -0.000548  -0.000009   0.000008   0.000056
     6  H   -0.000886   0.000003  -0.000077  -0.000026
     7  C    0.000433   0.000841   0.000339  -0.005787
     8  H    0.001374   0.000433  -0.000378  -0.000485
     9  H   -0.004743  -0.000040   0.000069   0.000501
    10  H    0.000249   0.000002   0.000059  -0.000267
    11  C    0.127996  -0.009888  -0.013225   0.087745
    12  O   -0.010596  -0.000609   0.001610  -0.015375
    13  N    0.010258  -0.000400  -0.004915   0.003087
    14  H   -0.000222   0.000788  -0.001634  -0.003553
    15  H    0.000497  -0.002388   0.000594   0.005537
    16  Cu  -0.008820   0.020428   0.028883  -0.061926
    17  H   -0.000010  -0.017238   0.004089  -0.004910
    18  H   -0.000008  -0.002264   0.000960   0.005106
    19  H   -0.000027   0.002664  -0.000566  -0.019775
    20  C    0.000030  -0.012426  -0.016626   0.028505
    21  C    0.000565  -0.287669   0.057019   0.150210
    22  H   -0.001359  -0.004445   0.002246  -0.008078
    23  C    0.000032   0.050723   0.025828  -0.063915
    24  H    0.000412   0.003449  -0.002861   0.008704
    25  O    0.000043  -0.009758   0.001988   0.003688
    26  C   -0.000505   0.795584  -0.156526  -0.164521
    27  H   -0.000013  -0.000005  -0.002011   0.002594
    28  N    0.002410  -0.141131   0.366144   0.428130
    29  C   -0.001699  -0.096168  -0.001970  -0.005767
    30  O    0.000376  -0.009392  -0.000363   0.005264
    31  H   -0.000031   0.002727  -0.000440  -0.000779
    32  H    0.000087  -0.004240   0.001824  -0.000655
    33  Cl   0.003330  -0.009716   0.026567   0.048199
    34  H   -0.001091  -0.000038   0.000173   0.000641
    35  H    0.004118   0.001582  -0.005703   0.001436
    36  O    0.242723  -0.000044   0.000450  -0.000838
    37  H    0.396529  -0.000024   0.000021   0.001240
    38  H   -0.000024   0.413151  -0.015622  -0.011460
    39  H    0.000021  -0.015622   0.376960  -0.032904
    40  H    0.001240  -0.011460  -0.032904   0.424624
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.282320   0.069618   0.025161  -0.001690   0.001709  -0.000938
     2  C    0.069618  -0.020901  -0.005970  -0.000800  -0.000264   0.000768
     3  C    0.025161  -0.005970  -0.006132   0.000953  -0.000596  -0.000042
     4  H   -0.001690  -0.000800   0.000953   0.000182  -0.000154  -0.000004
     5  H    0.001709  -0.000264  -0.000596  -0.000154   0.000264   0.000066
     6  H   -0.000938   0.000768  -0.000042  -0.000004   0.000066  -0.000086
     7  C   -0.029592   0.011311   0.003971  -0.000489   0.000445  -0.000062
     8  H    0.001518  -0.001526   0.000056   0.000120  -0.000091   0.000001
     9  H    0.001689  -0.001375   0.000164   0.000043  -0.000075   0.000049
    10  H   -0.001140   0.000859  -0.000048  -0.000017   0.000023  -0.000029
    11  C    0.244529  -0.049387  -0.020207   0.002086  -0.001087   0.000121
    12  O   -0.015883   0.002073   0.000509   0.000005   0.000023  -0.000010
    13  N    0.053852  -0.005995  -0.002915   0.000330  -0.000204  -0.000052
    14  H    0.005743  -0.000729  -0.000619   0.000090  -0.000018  -0.000006
    15  H   -0.001777  -0.001615   0.000635   0.000045  -0.000060   0.000029
    16  Cu  -0.056690   0.006325   0.004177  -0.000489   0.000062   0.000083
    17  H   -0.000027  -0.000004   0.000000   0.000000   0.000000   0.000000
    18  H    0.000010   0.000001   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000178   0.000016   0.000001   0.000000   0.000000   0.000000
    20  C    0.000278   0.000041  -0.000005  -0.000001   0.000000   0.000000
    21  C   -0.000022  -0.000500   0.000015   0.000009  -0.000004   0.000004
    22  H   -0.000367   0.000030   0.000005   0.000000   0.000000   0.000000
    23  C   -0.000931   0.000117   0.000022  -0.000001   0.000001   0.000000
    24  H   -0.000613   0.000069   0.000013   0.000001   0.000000   0.000000
    25  O   -0.000767   0.000027   0.000007   0.000001   0.000000   0.000000
    26  C   -0.013783   0.002876   0.000181  -0.000030   0.000019  -0.000010
    27  H   -0.000023   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.018667  -0.001643  -0.000147   0.000005  -0.000008   0.000006
    29  C    0.015552  -0.001062  -0.000370  -0.000029   0.000006  -0.000011
    30  O   -0.014211   0.000915   0.000270   0.000016  -0.000002   0.000003
    31  H   -0.000036   0.000019   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000059  -0.000001   0.000001   0.000000   0.000000   0.000000
    33  Cl  -0.015136  -0.003279   0.000812   0.000430  -0.000055   0.000016
    34  H   -0.000391   0.000295   0.000595  -0.000087   0.000034   0.000006
    35  H   -0.004126   0.002623   0.000519  -0.000590   0.000199   0.000045
    36  O   -0.008253   0.000833   0.000381  -0.000025   0.000017   0.000016
    37  H    0.006096  -0.001286  -0.000401   0.000067  -0.000048   0.000017
    38  H   -0.000506   0.000105   0.000006   0.000000   0.000001   0.000000
    39  H    0.001811  -0.000116  -0.000038  -0.000005   0.000000   0.000000
    40  H    0.000822  -0.000311  -0.000010   0.000011  -0.000004   0.000003
               7          8          9         10         11         12
     1  C   -0.029592   0.001518   0.001689  -0.001140   0.244529  -0.015883
     2  C    0.011311  -0.001526  -0.001375   0.000859  -0.049387   0.002073
     3  C    0.003971   0.000056   0.000164  -0.000048  -0.020207   0.000509
     4  H   -0.000489   0.000120   0.000043  -0.000017   0.002086   0.000005
     5  H    0.000445  -0.000091  -0.000075   0.000023  -0.001087   0.000023
     6  H   -0.000062   0.000001   0.000049  -0.000029   0.000121  -0.000010
     7  C   -0.005874  -0.000087   0.000434  -0.000511   0.023300  -0.001222
     8  H   -0.000087   0.000328   0.000047   0.000066  -0.000931   0.000098
     9  H    0.000434   0.000047  -0.000211   0.000138  -0.000921   0.000114
    10  H   -0.000511   0.000066   0.000138  -0.000125   0.000530  -0.000025
    11  C    0.023300  -0.000931  -0.000921   0.000530  -0.234055   0.018222
    12  O   -0.001222   0.000098   0.000114  -0.000025   0.018222   0.001247
    13  N    0.003192  -0.000433   0.000359  -0.000134  -0.058869  -0.002042
    14  H    0.000466   0.000020   0.000024  -0.000029  -0.005221   0.000159
    15  H    0.000002   0.000368  -0.000137   0.000162   0.001161   0.000603
    16  Cu  -0.004950   0.000656  -0.000127   0.000144   0.057593  -0.004891
    17  H    0.000002   0.000000   0.000000   0.000000   0.000002   0.000012
    18  H    0.000000   0.000000   0.000000   0.000000  -0.000005  -0.000009
    19  H   -0.000006   0.000000   0.000001   0.000000   0.000259  -0.000014
    20  C    0.000004  -0.000006   0.000004  -0.000002  -0.000236  -0.000272
    21  C    0.000113   0.000060  -0.000040   0.000015  -0.001164   0.001202
    22  H   -0.000028   0.000001   0.000005  -0.000001   0.000496   0.000013
    23  C   -0.000082  -0.000005   0.000004  -0.000001   0.001724  -0.000135
    24  H   -0.000053   0.000035   0.000004  -0.000001   0.000643  -0.000022
    25  O   -0.000043   0.000052  -0.000001   0.000002   0.000623   0.000039
    26  C   -0.000922   0.000186   0.000126  -0.000080   0.017830  -0.003345
    27  H    0.000000   0.000001   0.000000   0.000000   0.000027   0.000006
    28  N    0.000574  -0.000167  -0.000059   0.000019  -0.021029   0.000095
    29  C    0.001072  -0.000703  -0.000026   0.000016  -0.016685   0.001101
    30  O   -0.000729   0.000339  -0.000009   0.000025   0.012495   0.001510
    31  H   -0.000016  -0.000014   0.000003   0.000001   0.000032   0.000016
    32  H    0.000000   0.000000  -0.000001   0.000001   0.000064   0.000004
    33  Cl  -0.000421   0.000391  -0.000008   0.000019   0.017360   0.003841
    34  H   -0.000123  -0.000097  -0.000095   0.000053   0.001380  -0.000019
    35  H    0.000335  -0.000330  -0.000189   0.000075   0.002091  -0.000520
    36  O   -0.000781   0.000043   0.000080  -0.000003   0.009107  -0.000740
    37  H    0.000498  -0.000005  -0.000049   0.000022  -0.005900   0.000509
    38  H   -0.000028   0.000005   0.000003  -0.000001   0.000591  -0.000031
    39  H    0.000045  -0.000017   0.000000   0.000000  -0.001943  -0.000057
    40  H    0.000113   0.000032  -0.000023   0.000008  -0.001340   0.000437
              13         14         15         16         17         18
     1  C    0.053852   0.005743  -0.001777  -0.056690  -0.000027   0.000010
     2  C   -0.005995  -0.000729  -0.001615   0.006325  -0.000004   0.000001
     3  C   -0.002915  -0.000619   0.000635   0.004177   0.000000   0.000000
     4  H    0.000330   0.000090   0.000045  -0.000489   0.000000   0.000000
     5  H   -0.000204  -0.000018  -0.000060   0.000062   0.000000   0.000000
     6  H   -0.000052  -0.000006   0.000029   0.000083   0.000000   0.000000
     7  C    0.003192   0.000466   0.000002  -0.004950   0.000002   0.000000
     8  H   -0.000433   0.000020   0.000368   0.000656   0.000000   0.000000
     9  H    0.000359   0.000024  -0.000137  -0.000127   0.000000   0.000000
    10  H   -0.000134  -0.000029   0.000162   0.000144   0.000000   0.000000
    11  C   -0.058869  -0.005221   0.001161   0.057593   0.000002  -0.000005
    12  O   -0.002042   0.000159   0.000603  -0.004891   0.000012  -0.000009
    13  N    0.088216  -0.004998   0.002543   0.018192  -0.000001   0.000016
    14  H   -0.004998  -0.003632   0.000653   0.002842   0.000000  -0.000001
    15  H    0.002543   0.000653  -0.002461  -0.001963   0.000006  -0.000003
    16  Cu   0.018192   0.002842  -0.001963   0.813127  -0.000042  -0.000146
    17  H   -0.000001   0.000000   0.000006  -0.000042   0.001167  -0.000176
    18  H    0.000016  -0.000001  -0.000003  -0.000146  -0.000176   0.000109
    19  H    0.000018   0.000001   0.000007  -0.000597   0.000067   0.000002
    20  C   -0.000046  -0.000041  -0.000026  -0.004772  -0.001532   0.000555
    21  C    0.000117   0.000213  -0.000110   0.013755   0.002193  -0.001139
    22  H    0.000005   0.000002   0.000026  -0.000498   0.000067  -0.000033
    23  C    0.000426   0.000012  -0.000015   0.000682  -0.000397   0.000337
    24  H   -0.000013   0.000014   0.000011  -0.000051   0.000098  -0.000036
    25  O    0.000060   0.000060   0.000025   0.000845   0.000064  -0.000041
    26  C    0.006959   0.000347  -0.000596  -0.026205  -0.003591   0.000752
    27  H   -0.000002   0.000001   0.000000   0.000013   0.000095  -0.000098
    28  N   -0.000249  -0.000615  -0.000360   0.005712   0.000300  -0.000171
    29  C   -0.004458  -0.000985   0.000742   0.018786   0.002137   0.000031
    30  O   -0.002375   0.000709   0.000520  -0.024814   0.000110  -0.000086
    31  H   -0.000115  -0.000007   0.000085  -0.000132   0.000120  -0.000007
    32  H    0.000034   0.000002  -0.000004   0.000068  -0.000052   0.000018
    33  Cl  -0.016408   0.001840   0.000501  -0.052821  -0.000029  -0.000083
    34  H    0.000379   0.000189  -0.000415  -0.001341   0.000000   0.000000
    35  H    0.005212   0.000212  -0.000880   0.001038   0.000000   0.000004
    36  O    0.000582   0.000041   0.000081  -0.001670   0.000001   0.000000
    37  H   -0.000591  -0.000029   0.000016   0.000827   0.000001  -0.000001
    38  H    0.000023   0.000009   0.000031  -0.000969  -0.000013   0.000047
    39  H   -0.000359  -0.000110  -0.000016   0.002621  -0.000031   0.000059
    40  H   -0.000222   0.000070  -0.000121  -0.000819   0.000001  -0.000098
              19         20         21         22         23         24
     1  C   -0.000178   0.000278  -0.000022  -0.000367  -0.000931  -0.000613
     2  C    0.000016   0.000041  -0.000500   0.000030   0.000117   0.000069
     3  C    0.000001  -0.000005   0.000015   0.000005   0.000022   0.000013
     4  H    0.000000  -0.000001   0.000009   0.000000  -0.000001   0.000001
     5  H    0.000000   0.000000  -0.000004   0.000000   0.000001   0.000000
     6  H    0.000000   0.000000   0.000004   0.000000   0.000000   0.000000
     7  C   -0.000006   0.000004   0.000113  -0.000028  -0.000082  -0.000053
     8  H    0.000000  -0.000006   0.000060   0.000001  -0.000005   0.000035
     9  H    0.000001   0.000004  -0.000040   0.000005   0.000004   0.000004
    10  H    0.000000  -0.000002   0.000015  -0.000001  -0.000001  -0.000001
    11  C    0.000259  -0.000236  -0.001164   0.000496   0.001724   0.000643
    12  O   -0.000014  -0.000272   0.001202   0.000013  -0.000135  -0.000022
    13  N    0.000018  -0.000046   0.000117   0.000005   0.000426  -0.000013
    14  H    0.000001  -0.000041   0.000213   0.000002   0.000012   0.000014
    15  H    0.000007  -0.000026  -0.000110   0.000026  -0.000015   0.000011
    16  Cu  -0.000597  -0.004772   0.013755  -0.000498   0.000682  -0.000051
    17  H    0.000067  -0.001532   0.002193   0.000067  -0.000397   0.000098
    18  H    0.000002   0.000555  -0.001139  -0.000033   0.000337  -0.000036
    19  H   -0.000291  -0.000375   0.001506  -0.000038  -0.000430  -0.000031
    20  C   -0.000375  -0.001479  -0.000057  -0.000359   0.005087  -0.000795
    21  C    0.001506  -0.000057  -0.012450   0.001398  -0.004694   0.002190
    22  H   -0.000038  -0.000359   0.001398   0.000090  -0.000752   0.000038
    23  C   -0.000430   0.005087  -0.004694  -0.000752  -0.003301   0.000171
    24  H   -0.000031  -0.000795   0.002190   0.000038   0.000171   0.000127
    25  O    0.000002  -0.000541   0.001641   0.000022  -0.000108   0.000167
    26  C   -0.002078  -0.003345   0.022220  -0.001959   0.009027  -0.003359
    27  H   -0.000022  -0.000930   0.001532   0.000033  -0.000171   0.000065
    28  N    0.000966   0.001581  -0.014430   0.000397   0.000338   0.000465
    29  C    0.001029   0.008747  -0.015757   0.001035  -0.006958   0.000361
    30  O    0.000004  -0.001347   0.004576   0.000118  -0.000347   0.000210
    31  H    0.000005   0.000049   0.000346   0.000015  -0.000258   0.000031
    32  H    0.000008   0.000398  -0.001661  -0.000025   0.000204  -0.000041
    33  Cl   0.000017  -0.000688   0.004322   0.000097  -0.000454   0.000242
    34  H    0.000000   0.000005  -0.000028  -0.000001  -0.000003  -0.000004
    35  H   -0.000001   0.000084  -0.000418   0.000001  -0.000015  -0.000034
    36  O   -0.000003  -0.000013   0.000097  -0.000006  -0.000036  -0.000004
    37  H    0.000009  -0.000017  -0.000019   0.000027   0.000024   0.000028
    38  H   -0.000143  -0.000129   0.001866  -0.000026  -0.000378  -0.000036
    39  H    0.000154   0.000559  -0.002175  -0.000024   0.000379  -0.000035
    40  H    0.000183  -0.001226   0.001325   0.000242   0.000882   0.000097
              25         26         27         28         29         30
     1  C   -0.000767  -0.013783  -0.000023   0.018667   0.015552  -0.014211
     2  C    0.000027   0.002876   0.000000  -0.001643  -0.001062   0.000915
     3  C    0.000007   0.000181   0.000000  -0.000147  -0.000370   0.000270
     4  H    0.000001  -0.000030   0.000000   0.000005  -0.000029   0.000016
     5  H    0.000000   0.000019   0.000000  -0.000008   0.000006  -0.000002
     6  H    0.000000  -0.000010   0.000000   0.000006  -0.000011   0.000003
     7  C   -0.000043  -0.000922   0.000000   0.000574   0.001072  -0.000729
     8  H    0.000052   0.000186   0.000001  -0.000167  -0.000703   0.000339
     9  H   -0.000001   0.000126   0.000000  -0.000059  -0.000026  -0.000009
    10  H    0.000002  -0.000080   0.000000   0.000019   0.000016   0.000025
    11  C    0.000623   0.017830   0.000027  -0.021029  -0.016685   0.012495
    12  O    0.000039  -0.003345   0.000006   0.000095   0.001101   0.001510
    13  N    0.000060   0.006959  -0.000002  -0.000249  -0.004458  -0.002375
    14  H    0.000060   0.000347   0.000001  -0.000615  -0.000985   0.000709
    15  H    0.000025  -0.000596   0.000000  -0.000360   0.000742   0.000520
    16  Cu   0.000845  -0.026205   0.000013   0.005712   0.018786  -0.024814
    17  H    0.000064  -0.003591   0.000095   0.000300   0.002137   0.000110
    18  H   -0.000041   0.000752  -0.000098  -0.000171   0.000031  -0.000086
    19  H    0.000002  -0.002078  -0.000022   0.000966   0.001029   0.000004
    20  C   -0.000541  -0.003345  -0.000930   0.001581   0.008747  -0.001347
    21  C    0.001641   0.022220   0.001532  -0.014430  -0.015757   0.004576
    22  H    0.000022  -0.001959   0.000033   0.000397   0.001035   0.000118
    23  C   -0.000108   0.009027  -0.000171   0.000338  -0.006958  -0.000347
    24  H    0.000167  -0.003359   0.000065   0.000465   0.000361   0.000210
    25  O    0.003150  -0.007206   0.000030  -0.000569   0.000898   0.001044
    26  C   -0.007206  -0.062356  -0.000870   0.034457   0.046748  -0.024155
    27  H    0.000030  -0.000870   0.000103   0.000176   0.000151   0.000031
    28  N   -0.000569   0.034457   0.000176   0.094500  -0.012413  -0.008196
    29  C    0.000898   0.046748   0.000151  -0.012413  -0.032958   0.010255
    30  O    0.001044  -0.024155   0.000031  -0.008196   0.010255   0.065278
    31  H    0.000760   0.000287   0.000007  -0.000050  -0.001599   0.000561
    32  H   -0.000050   0.001445  -0.000092  -0.000134   0.000156  -0.000033
    33  Cl   0.000365  -0.000105   0.000073  -0.023747  -0.010979   0.006058
    34  H   -0.000008   0.000009   0.000000   0.000026   0.000151  -0.000163
    35  H   -0.000061   0.000293  -0.000004   0.000717   0.001138  -0.001060
    36  O    0.000001  -0.000437   0.000000   0.000256   0.000228   0.000005
    37  H    0.000008   0.000225   0.000001  -0.000342  -0.000181   0.000128
    38  H   -0.000127  -0.001667  -0.000012   0.001343   0.000082  -0.000254
    39  H   -0.000100   0.004583  -0.000041  -0.002176  -0.001083  -0.000210
    40  H    0.000167  -0.000282   0.000074  -0.002153  -0.000802   0.000434
              31         32         33         34         35         36
     1  C   -0.000036  -0.000059  -0.015136  -0.000391  -0.004126  -0.008253
     2  C    0.000019  -0.000001  -0.003279   0.000295   0.002623   0.000833
     3  C    0.000000   0.000001   0.000812   0.000595   0.000519   0.000381
     4  H    0.000000   0.000000   0.000430  -0.000087  -0.000590  -0.000025
     5  H    0.000000   0.000000  -0.000055   0.000034   0.000199   0.000017
     6  H    0.000000   0.000000   0.000016   0.000006   0.000045   0.000016
     7  C   -0.000016   0.000000  -0.000421  -0.000123   0.000335  -0.000781
     8  H   -0.000014   0.000000   0.000391  -0.000097  -0.000330   0.000043
     9  H    0.000003  -0.000001  -0.000008  -0.000095  -0.000189   0.000080
    10  H    0.000001   0.000001   0.000019   0.000053   0.000075  -0.000003
    11  C    0.000032   0.000064   0.017360   0.001380   0.002091   0.009107
    12  O    0.000016   0.000004   0.003841  -0.000019  -0.000520  -0.000740
    13  N   -0.000115   0.000034  -0.016408   0.000379   0.005212   0.000582
    14  H   -0.000007   0.000002   0.001840   0.000189   0.000212   0.000041
    15  H    0.000085  -0.000004   0.000501  -0.000415  -0.000880   0.000081
    16  Cu  -0.000132   0.000068  -0.052821  -0.001341   0.001038  -0.001670
    17  H    0.000120  -0.000052  -0.000029   0.000000   0.000000   0.000001
    18  H   -0.000007   0.000018  -0.000083   0.000000   0.000004   0.000000
    19  H    0.000005   0.000008   0.000017   0.000000  -0.000001  -0.000003
    20  C    0.000049   0.000398  -0.000688   0.000005   0.000084  -0.000013
    21  C    0.000346  -0.001661   0.004322  -0.000028  -0.000418   0.000097
    22  H    0.000015  -0.000025   0.000097  -0.000001   0.000001  -0.000006
    23  C   -0.000258   0.000204  -0.000454  -0.000003  -0.000015  -0.000036
    24  H    0.000031  -0.000041   0.000242  -0.000004  -0.000034  -0.000004
    25  O    0.000760  -0.000050   0.000365  -0.000008  -0.000061   0.000001
    26  C    0.000287   0.001445  -0.000105   0.000009   0.000293  -0.000437
    27  H    0.000007  -0.000092   0.000073   0.000000  -0.000004   0.000000
    28  N   -0.000050  -0.000134  -0.023747   0.000026   0.000717   0.000256
    29  C   -0.001599   0.000156  -0.010979   0.000151   0.001138   0.000228
    30  O    0.000561  -0.000033   0.006058  -0.000163  -0.001060   0.000005
    31  H   -0.000251   0.000011  -0.000004  -0.000001   0.000000   0.000003
    32  H    0.000011  -0.000162  -0.000031   0.000000  -0.000004  -0.000001
    33  Cl  -0.000004  -0.000031   0.166778  -0.000376  -0.007648   0.000201
    34  H   -0.000001   0.000000  -0.000376  -0.000127  -0.000140  -0.000010
    35  H    0.000000  -0.000004  -0.007648  -0.000140   0.001491  -0.000275
    36  O    0.000003  -0.000001   0.000201  -0.000010  -0.000275  -0.000329
    37  H    0.000002   0.000002   0.000246   0.000008   0.000001   0.000553
    38  H   -0.000054   0.000027   0.000137  -0.000001   0.000005  -0.000004
    39  H   -0.000007   0.000028  -0.002051   0.000016   0.000224   0.000008
    40  H    0.000011  -0.000060   0.002258  -0.000015  -0.000242   0.000087
              37         38         39         40
     1  C    0.006096  -0.000506   0.001811   0.000822
     2  C   -0.001286   0.000105  -0.000116  -0.000311
     3  C   -0.000401   0.000006  -0.000038  -0.000010
     4  H    0.000067   0.000000  -0.000005   0.000011
     5  H   -0.000048   0.000001   0.000000  -0.000004
     6  H    0.000017   0.000000   0.000000   0.000003
     7  C    0.000498  -0.000028   0.000045   0.000113
     8  H   -0.000005   0.000005  -0.000017   0.000032
     9  H   -0.000049   0.000003   0.000000  -0.000023
    10  H    0.000022  -0.000001   0.000000   0.000008
    11  C   -0.005900   0.000591  -0.001943  -0.001340
    12  O    0.000509  -0.000031  -0.000057   0.000437
    13  N   -0.000591   0.000023  -0.000359  -0.000222
    14  H   -0.000029   0.000009  -0.000110   0.000070
    15  H    0.000016   0.000031  -0.000016  -0.000121
    16  Cu   0.000827  -0.000969   0.002621  -0.000819
    17  H    0.000001  -0.000013  -0.000031   0.000001
    18  H   -0.000001   0.000047   0.000059  -0.000098
    19  H    0.000009  -0.000143   0.000154   0.000183
    20  C   -0.000017  -0.000129   0.000559  -0.001226
    21  C   -0.000019   0.001866  -0.002175   0.001325
    22  H    0.000027  -0.000026  -0.000024   0.000242
    23  C    0.000024  -0.000378   0.000379   0.000882
    24  H    0.000028  -0.000036  -0.000035   0.000097
    25  O    0.000008  -0.000127  -0.000100   0.000167
    26  C    0.000225  -0.001667   0.004583  -0.000282
    27  H    0.000001  -0.000012  -0.000041   0.000074
    28  N   -0.000342   0.001343  -0.002176  -0.002153
    29  C   -0.000181   0.000082  -0.001083  -0.000802
    30  O    0.000128  -0.000254  -0.000210   0.000434
    31  H    0.000002  -0.000054  -0.000007   0.000011
    32  H    0.000002   0.000027   0.000028  -0.000060
    33  Cl   0.000246   0.000137  -0.002051   0.002258
    34  H    0.000008  -0.000001   0.000016  -0.000015
    35  H    0.000001   0.000005   0.000224  -0.000242
    36  O    0.000553  -0.000004   0.000008   0.000087
    37  H   -0.000496   0.000009  -0.000033  -0.000043
    38  H    0.000009  -0.000594   0.000258   0.000147
    39  H   -0.000033   0.000258  -0.002932  -0.000144
    40  H   -0.000043   0.000147  -0.000144  -0.003017
 Mulliken charges and spin densities:
               1          2
     1  C   -0.956841  -0.002404
     2  C    0.414025   0.002156
     3  C   -0.761820   0.000954
     4  H    0.151212  -0.000021
     5  H    0.166328   0.000199
     6  H    0.172568  -0.000018
     7  C   -0.611961  -0.000144
     8  H    0.125771   0.000009
     9  H    0.173737  -0.000057
    10  H    0.191551   0.000030
    11  C    0.458129  -0.006712
    12  O   -0.264031   0.002600
    13  N    0.245956   0.080032
    14  H    0.302956  -0.003319
    15  H    0.327978  -0.002310
    16  Cu  -0.121616   0.763564
    17  H    0.242444   0.000545
    18  H    0.154927  -0.000192
    19  H    0.165439   0.000048
    20  C   -0.615318  -0.000846
    21  C    0.222198   0.006047
    22  H    0.161095   0.000046
    23  C   -0.622083  -0.000038
    24  H    0.177743  -0.000048
    25  O   -0.157948   0.000438
    26  C   -1.219816  -0.007812
    27  H    0.175199   0.000154
    28  N    0.221744   0.071938
    29  C    0.837328   0.003362
    30  O   -0.217624   0.027622
    31  H    0.375282  -0.000188
    32  H    0.194352   0.000059
    33  Cl  -0.723381   0.071684
    34  H    0.216852  -0.000296
    35  H    0.266120  -0.000232
    36  O   -0.168571   0.000032
    37  H    0.369535  -0.000116
    38  H    0.335828  -0.000283
    39  H    0.341731  -0.002958
    40  H    0.252980  -0.003526
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.690721  -0.002636
     2  C    0.630878   0.001861
     3  C   -0.271711   0.001115
     7  C   -0.120903  -0.000162
    11  C    0.458129  -0.006712
    12  O   -0.264031   0.002600
    13  N    0.876890   0.074404
    16  Cu  -0.121616   0.763564
    20  C   -0.119753  -0.000835
    21  C    0.464642   0.006592
    23  C   -0.088894   0.000019
    25  O    0.217334   0.000250
    26  C   -0.883987  -0.008094
    28  N    0.816455   0.065453
    29  C    0.837328   0.003362
    30  O   -0.217624   0.027622
    33  Cl  -0.723381   0.071684
    36  O    0.200963  -0.000084
 APT charges:
               1
     1  C    0.232660
     2  C    0.187732
     3  C    0.048088
     4  H   -0.024633
     5  H   -0.022508
     6  H    0.011594
     7  C    0.023259
     8  H   -0.028284
     9  H   -0.005013
    10  H   -0.007307
    11  C    1.567614
    12  O   -1.183847
    13  N   -0.696201
    14  H    0.254176
    15  H    0.248756
    16  Cu   1.826463
    17  H   -0.028587
    18  H   -0.020312
    19  H   -0.016111
    20  C    0.053635
    21  C    0.180607
    22  H   -0.020417
    23  C    0.021070
    24  H   -0.020254
    25  O   -0.980686
    26  C    0.215901
    27  H   -0.014009
    28  N   -0.697140
    29  C    1.640020
    30  O   -1.241519
    31  H    0.436727
    32  H   -0.000702
    33  Cl  -0.917483
    34  H   -0.058892
    35  H    0.029779
    36  O   -0.957965
    37  H    0.416947
    38  H    0.023677
    39  H    0.264013
    40  H    0.259154
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.262439
     2  C    0.128840
     3  C    0.012541
     7  C   -0.017345
    11  C    1.567614
    12  O   -1.183847
    13  N   -0.193269
    16  Cu   1.826463
    20  C    0.003203
    21  C    0.152021
    23  C   -0.020304
    25  O   -0.543959
    26  C    0.239578
    28  N   -0.173973
    29  C    1.640020
    30  O   -1.241519
    33  Cl  -0.917483
    36  O   -0.541018
 Electronic spatial extent (au):  <R**2>=           6750.2482
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.9766    Y=             -7.8276    Z=             -2.2795  Tot=              8.6791
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -71.8255   YY=           -132.5902   ZZ=           -100.4653
   XY=             -3.7702   XZ=             -0.5926   YZ=              4.1760
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.8015   YY=            -30.9632   ZZ=              1.1617
   XY=             -3.7702   XZ=             -0.5926   YZ=              4.1760
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -41.0252  YYY=            -88.0643  ZZZ=             -5.7398  XYY=            -25.7631
  XXY=             -1.5196  XXZ=            -16.1953  XZZ=              5.0728  YZZ=            -18.8906
  YYZ=            -18.8013  XYZ=             -9.7032
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5644.4708 YYYY=          -1800.8141 ZZZZ=           -772.8668 XXXY=            -25.9482
 XXXZ=            -73.2866 YYYX=             15.8551 YYYZ=             82.6440 ZZZX=            117.6138
 ZZZY=              6.2491 XXYY=          -1226.8437 XXZZ=          -1093.5487 YYZZ=           -374.7403
 XXYZ=            -11.2804 YYXZ=             42.0050 ZZXY=             19.2478
 N-N= 2.164760592810D+03 E-N=-1.120383376523D+04  KE= 2.900719352382D+03
  Exact polarizability: 239.514   2.169 213.080  -2.547   3.451 197.027
 Approx polarizability: 202.183   3.696 187.072  -0.150   2.365 179.407
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00229      -2.57874      -0.92016      -0.86018
     2  C(13)              0.00222       2.50086       0.89237       0.83420
     3  C(13)              0.00051       0.56787       0.20263       0.18942
     4  H(1)               0.00000       0.01279       0.00457       0.00427
     5  H(1)               0.00005       0.21249       0.07582       0.07088
     6  H(1)               0.00000      -0.01456      -0.00520      -0.00486
     7  C(13)             -0.00009      -0.09818      -0.03503      -0.03275
     8  H(1)              -0.00001      -0.03685      -0.01315      -0.01229
     9  H(1)               0.00000      -0.00807      -0.00288      -0.00269
    10  H(1)               0.00000       0.02071       0.00739       0.00691
    11  C(13)              0.00016       0.18337       0.06543       0.06117
    12  O(17)              0.00172      -1.04447      -0.37269      -0.34840
    13  N(14)              0.07259      23.45418       8.36903       7.82347
    14  H(1)              -0.00150      -6.70109      -2.39111      -2.23524
    15  H(1)              -0.00103      -4.62200      -1.64925      -1.54173
    16  Cu(63)            -0.26408    -313.22494    -111.76644    -104.48059
    17  H(1)               0.00024       1.05783       0.37746       0.35286
    18  H(1)              -0.00001      -0.02405      -0.00858      -0.00802
    19  H(1)               0.00001       0.03440       0.01228       0.01148
    20  C(13)              0.00040       0.44558       0.15899       0.14863
    21  C(13)              0.00091       1.02114       0.36437       0.34062
    22  H(1)               0.00000       0.00485       0.00173       0.00162
    23  C(13)             -0.00008      -0.08754      -0.03124      -0.02920
    24  H(1)               0.00000       0.01042       0.00372       0.00348
    25  O(17)             -0.00041       0.24558       0.08763       0.08192
    26  C(13)             -0.00224      -2.51892      -0.89881      -0.84022
    27  H(1)               0.00000       0.00493       0.00176       0.00165
    28  N(14)              0.06933      22.40155       7.99343       7.47235
    29  C(13)             -0.00250      -2.81167      -1.00327      -0.93787
    30  O(17)              0.05734     -34.76204     -12.40396     -11.59537
    31  H(1)               0.00003       0.11963       0.04269       0.03990
    32  H(1)               0.00002       0.09176       0.03274       0.03061
    33  Cl(35)             0.05235      22.95202       8.18985       7.65597
    34  H(1)               0.00010       0.42653       0.15220       0.14228
    35  H(1)               0.00005       0.21377       0.07628       0.07131
    36  O(17)             -0.00034       0.20853       0.07441       0.06956
    37  H(1)               0.00001       0.05499       0.01962       0.01834
    38  H(1)               0.00000       0.01945       0.00694       0.00649
    39  H(1)              -0.00150      -6.68827      -2.38654      -2.23097
    40  H(1)              -0.00131      -5.85795      -2.09026      -1.95400
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009237     -0.005258     -0.003979
     2   Atom        0.004147     -0.001070     -0.003077
     3   Atom        0.002213     -0.001215     -0.000998
     4   Atom        0.001621     -0.000783     -0.000839
     5   Atom        0.001064     -0.000479     -0.000585
     6   Atom        0.001080     -0.000675     -0.000405
     7   Atom        0.000981      0.000448     -0.001430
     8   Atom        0.000321      0.001584     -0.001905
     9   Atom        0.000506      0.000488     -0.000995
    10   Atom        0.000611      0.000207     -0.000818
    11   Atom        0.002919     -0.004862      0.001943
    12   Atom       -0.004459     -0.008753      0.013212
    13   Atom        0.116427     -0.061447     -0.054980
    14   Atom        0.006848     -0.006635     -0.000212
    15   Atom        0.002093      0.004036     -0.006129
    16   Atom        2.392953      0.410215     -2.803167
    17   Atom        0.001609     -0.000480     -0.001128
    18   Atom        0.002084     -0.001045     -0.001038
    19   Atom        0.001874     -0.001470     -0.000404
    20   Atom        0.002391     -0.001365     -0.001026
    21   Atom        0.002957     -0.000466     -0.002491
    22   Atom       -0.000070     -0.000914      0.000984
    23   Atom        0.000572     -0.000166     -0.000406
    24   Atom       -0.000187      0.001051     -0.000864
    25   Atom        0.011258     -0.001892     -0.009366
    26   Atom        0.007011     -0.000652     -0.006359
    27   Atom        0.001069     -0.000665     -0.000404
    28   Atom        0.127611     -0.080678     -0.046933
    29   Atom        0.009146      0.000075     -0.009221
    30   Atom       -0.053349      0.079253     -0.025904
    31   Atom       -0.000676      0.001854     -0.001178
    32   Atom        0.000311     -0.000136     -0.000175
    33   Atom       -0.220049      0.455809     -0.235761
    34   Atom        0.003000     -0.001698     -0.001302
    35   Atom        0.006810     -0.003611     -0.003199
    36   Atom        0.001445     -0.002003      0.000559
    37   Atom       -0.000235     -0.001039      0.001274
    38   Atom        0.005746     -0.003411     -0.002335
    39   Atom        0.009585      0.002740     -0.012324
    40   Atom        0.002876     -0.013564      0.010687
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003471      0.003990     -0.001075
     2   Atom       -0.004073      0.000718     -0.000601
     3   Atom       -0.000439      0.001074     -0.000058
     4   Atom        0.000010      0.000457      0.000034
     5   Atom       -0.000493      0.000125      0.000002
     6   Atom       -0.000556      0.000759     -0.000234
     7   Atom       -0.001985      0.000130     -0.000079
     8   Atom       -0.002621     -0.000394      0.000416
     9   Atom       -0.001624      0.000557     -0.000612
    10   Atom       -0.001157     -0.000090      0.000086
    11   Atom       -0.003341      0.005418     -0.003992
    12   Atom       -0.006573      0.016595     -0.011367
    13   Atom       -0.070860     -0.081494      0.028321
    14   Atom        0.002969     -0.014934     -0.006641
    15   Atom       -0.007891     -0.008163      0.012290
    16   Atom        0.022811     -1.917910      1.450781
    17   Atom        0.001610     -0.000258     -0.000006
    18   Atom       -0.000070     -0.000418      0.000012
    19   Atom       -0.000143     -0.001994      0.000206
    20   Atom        0.000517     -0.001134     -0.000092
    21   Atom        0.003545     -0.002173     -0.001350
    22   Atom        0.001403     -0.002420     -0.001916
    23   Atom        0.001791     -0.001767     -0.001418
    24   Atom        0.002076     -0.001260     -0.001655
    25   Atom        0.009703      0.000857      0.004256
    26   Atom        0.006167      0.000855      0.003069
    27   Atom        0.000339     -0.000785     -0.000123
    28   Atom       -0.012647     -0.086447      0.004459
    29   Atom        0.005463     -0.001458      0.008130
    30   Atom        0.078370      0.047361      0.088298
    31   Atom        0.002079      0.000967      0.002257
    32   Atom        0.000938     -0.000919     -0.000741
    33   Atom        0.120839      0.009050      0.047499
    34   Atom       -0.001402     -0.001264      0.000293
    35   Atom        0.001463      0.002735      0.000866
    36   Atom       -0.000943      0.002308     -0.001183
    37   Atom       -0.000776      0.001854     -0.001137
    38   Atom        0.001039      0.002806      0.000535
    39   Atom       -0.013077     -0.004830      0.000411
    40   Atom       -0.000508     -0.012314     -0.001061
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.815    -0.291    -0.272  0.1793  0.9712  0.1568
     1 C(13)  Bbb    -0.0051    -0.682    -0.243    -0.227 -0.2896 -0.1002  0.9519
              Bcc     0.0112     1.497     0.534     0.499  0.9402 -0.2161  0.2633
 
              Baa    -0.0034    -0.460    -0.164    -0.153  0.3462  0.7444  0.5710
     2 C(13)  Bbb    -0.0030    -0.408    -0.145    -0.136 -0.3450 -0.4650  0.8153
              Bcc     0.0065     0.867     0.309     0.289  0.8724 -0.4793  0.0958
 
              Baa    -0.0014    -0.184    -0.066    -0.061 -0.3006 -0.5536  0.7767
     3 C(13)  Bbb    -0.0012    -0.163    -0.058    -0.054 -0.0700  0.8250  0.5608
              Bcc     0.0026     0.347     0.124     0.116  0.9512 -0.1142  0.2867
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.1716 -0.2123  0.9620
     4 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.0438  0.9772  0.2079
              Bcc     0.0017     0.909     0.324     0.303  0.9842  0.0065  0.1770
 
              Baa    -0.0006    -0.345    -0.123    -0.115  0.2674  0.7877 -0.5551
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.1026  0.5495  0.8292
              Bcc     0.0012     0.649     0.231     0.216  0.9581 -0.2786  0.0661
 
              Baa    -0.0008    -0.447    -0.159    -0.149  0.2392  0.9655  0.1024
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.3882 -0.0016  0.9216
              Bcc     0.0016     0.834     0.297     0.278  0.8900 -0.2602  0.3744
 
              Baa    -0.0014    -0.193    -0.069    -0.064 -0.1380 -0.1038  0.9850
     7 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.6441  0.7460  0.1689
              Bcc     0.0027     0.365     0.130     0.122  0.7524 -0.6578  0.0361
 
              Baa    -0.0020    -1.054    -0.376    -0.351  0.2327  0.0579  0.9708
     8 H(1)   Bbb    -0.0017    -0.924    -0.330    -0.308  0.7523  0.6219 -0.2174
              Bcc     0.0037     1.978     0.706     0.660 -0.6164  0.7809  0.1012
 
              Baa    -0.0012    -0.650    -0.232    -0.217  0.1288  0.4411  0.8882
     9 H(1)   Bbb    -0.0011    -0.592    -0.211    -0.197  0.7161  0.5782 -0.3910
              Bcc     0.0023     1.242     0.443     0.414 -0.6860  0.6864 -0.2414
 
              Baa    -0.0008    -0.441    -0.157    -0.147 -0.0437 -0.1315  0.9903
    10 H(1)   Bbb    -0.0008    -0.408    -0.145    -0.136  0.6432  0.7548  0.1286
              Bcc     0.0016     0.848     0.303     0.283  0.7645 -0.6426 -0.0516
 
              Baa    -0.0068    -0.913    -0.326    -0.304  0.1268  0.9297  0.3458
    11 C(13)  Bbb    -0.0029    -0.389    -0.139    -0.130  0.7192  0.1539 -0.6776
              Bcc     0.0097     1.302     0.465     0.434  0.6832 -0.3346  0.6491
 
              Baa    -0.0145     1.047     0.374     0.349  0.8066 -0.1875 -0.5606
    12 O(17)  Bbb    -0.0134     0.971     0.346     0.324  0.3406  0.9225  0.1815
              Bcc     0.0279    -2.018    -0.720    -0.673  0.4831 -0.3374  0.8079
 
              Baa    -0.0875    -3.376    -1.205    -1.126  0.3693 -0.0058  0.9293
    13 N(14)  Bbb    -0.0862    -3.325    -1.186    -1.109  0.2889  0.9512 -0.1088
              Bcc     0.1737     6.701     2.391     2.235  0.8833 -0.3086 -0.3529
 
              Baa    -0.0139    -7.424    -2.649    -2.476  0.4631  0.4868  0.7406
    14 H(1)   Bbb    -0.0063    -3.370    -1.203    -1.124 -0.4778  0.8410 -0.2540
              Bcc     0.0202    10.794     3.852     3.601  0.7465  0.2362 -0.6220
 
              Baa    -0.0148    -7.903    -2.820    -2.636  0.1901 -0.4791  0.8569
    15 H(1)   Bbb    -0.0046    -2.463    -0.879    -0.821  0.8182  0.5597  0.1314
              Bcc     0.0194    10.366     3.699     3.458 -0.5425  0.6762  0.4985
 
              Baa    -3.8840  -549.909  -196.221  -183.430  0.2790 -0.3087  0.9093
    16 Cu(63) Bbb     0.7821   110.729    39.511    36.935  0.2670  0.9345  0.2353
              Bcc     3.1020   439.180   156.710   146.495  0.9224 -0.1771 -0.3431
 
              Baa    -0.0014    -0.751    -0.268    -0.250 -0.4571  0.7912 -0.4063
    17 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194 -0.1427  0.3856  0.9115
              Bcc     0.0025     1.333     0.476     0.445  0.8779  0.4747 -0.0634
 
              Baa    -0.0011    -0.583    -0.208    -0.195  0.1285 -0.0693  0.9893
    18 H(1)   Bbb    -0.0010    -0.559    -0.199    -0.186  0.0312  0.9973  0.0658
              Bcc     0.0021     1.142     0.407     0.381  0.9912 -0.0224 -0.1303
 
              Baa    -0.0016    -0.872    -0.311    -0.291  0.3890 -0.5681  0.7252
    19 H(1)   Bbb    -0.0014    -0.751    -0.268    -0.251  0.3219  0.8214  0.4708
              Bcc     0.0030     1.624     0.579     0.542  0.8632 -0.0503 -0.5023
 
              Baa    -0.0015    -0.197    -0.070    -0.066 -0.2510  0.8475 -0.4678
    20 C(13)  Bbb    -0.0013    -0.179    -0.064    -0.060  0.1832  0.5161  0.8367
              Bcc     0.0028     0.375     0.134     0.125  0.9505  0.1243 -0.2848
 
              Baa    -0.0033    -0.438    -0.156    -0.146  0.2553  0.1383  0.9569
    21 C(13)  Bbb    -0.0027    -0.361    -0.129    -0.120 -0.5266  0.8499  0.0176
              Bcc     0.0060     0.799     0.285     0.267  0.8109  0.5084 -0.2898
 
              Baa    -0.0021    -1.137    -0.406    -0.379  0.3150  0.6796  0.6625
    22 H(1)   Bbb    -0.0019    -1.031    -0.368    -0.344  0.7661 -0.5941  0.2453
              Bcc     0.0041     2.168     0.774     0.723 -0.5603 -0.4303  0.7078
 
              Baa    -0.0018    -0.236    -0.084    -0.079  0.4613  0.2413  0.8538
    23 C(13)  Bbb    -0.0016    -0.218    -0.078    -0.073 -0.5857  0.8057  0.0887
              Bcc     0.0034     0.454     0.162     0.152  0.6664  0.5410 -0.5130
 
              Baa    -0.0018    -0.983    -0.351    -0.328  0.3926  0.2279  0.8910
    24 H(1)   Bbb    -0.0017    -0.923    -0.329    -0.308  0.7427 -0.6500 -0.1610
              Bcc     0.0036     1.906     0.680     0.636  0.5425  0.7249 -0.4244
 
              Baa    -0.0119     0.864     0.308     0.288  0.1936 -0.5354  0.8221
    25 O(17)  Bbb    -0.0048     0.345     0.123     0.115 -0.4511  0.6955  0.5592
              Bcc     0.0167    -1.208    -0.431    -0.403  0.8712  0.4792  0.1069
 
              Baa    -0.0080    -1.068    -0.381    -0.356  0.1526 -0.4895  0.8585
    26 C(13)  Bbb    -0.0028    -0.373    -0.133    -0.125 -0.4934  0.7149  0.4954
              Bcc     0.0107     1.441     0.514     0.481  0.8563  0.4992  0.1324
 
              Baa    -0.0008    -0.405    -0.144    -0.135  0.4137 -0.5491  0.7262
    27 H(1)   Bbb    -0.0007    -0.379    -0.135    -0.127  0.0936  0.8191  0.5660
              Bcc     0.0015     0.784     0.280     0.261  0.9056  0.1662 -0.3903
 
              Baa    -0.0828    -3.195    -1.140    -1.066  0.3645  0.4345  0.8237
    28 N(14)  Bbb    -0.0811    -3.127    -1.116    -1.043 -0.1200  0.8990 -0.4211
              Bcc     0.1639     6.322     2.256     2.109  0.9235 -0.0547 -0.3798
 
              Baa    -0.0146    -1.964    -0.701    -0.655  0.1716 -0.5246  0.8339
    29 C(13)  Bbb     0.0027     0.356     0.127     0.119 -0.4690  0.7008  0.5375
              Bcc     0.0120     1.608     0.574     0.536  0.8663  0.4833  0.1258
 
              Baa    -0.0916     6.631     2.366     2.212  0.9143 -0.2580 -0.3123
    30 O(17)  Bbb    -0.0758     5.482     1.956     1.829  0.1316 -0.5400  0.8313
              Bcc     0.1674   -12.113    -4.322    -4.040  0.3831  0.8012  0.4598
 
              Baa    -0.0024    -1.281    -0.457    -0.427  0.1607 -0.5227  0.8373
    31 H(1)   Bbb    -0.0017    -0.930    -0.332    -0.310  0.8888 -0.2922 -0.3530
              Bcc     0.0041     2.211     0.789     0.738  0.4292  0.8009  0.4176
 
              Baa    -0.0009    -0.479    -0.171    -0.160  0.0880  0.6370  0.7658
    32 H(1)   Bbb    -0.0009    -0.465    -0.166    -0.155  0.7376 -0.5584  0.3797
              Bcc     0.0018     0.944     0.337     0.315  0.6695  0.5314 -0.5190
 
              Baa    -0.2413   -12.628    -4.506    -4.212  0.9328 -0.1390 -0.3324
    33 Cl(35) Bbb    -0.2387   -12.495    -4.459    -4.168  0.3174 -0.1196  0.9407
              Bcc     0.4800    25.124     8.965     8.380  0.1706  0.9830  0.0674
 
              Baa    -0.0021    -1.115    -0.398    -0.372  0.2893  0.9508  0.1106
    34 H(1)   Bbb    -0.0016    -0.870    -0.310    -0.290  0.2094 -0.1756  0.9619
              Bcc     0.0037     1.985     0.708     0.662  0.9341 -0.2551 -0.2499
 
              Baa    -0.0043    -2.318    -0.827    -0.773 -0.0891 -0.6804  0.7274
    35 H(1)   Bbb    -0.0034    -1.813    -0.647    -0.605 -0.2742  0.7188  0.6388
              Bcc     0.0077     4.132     1.474     1.378  0.9575  0.1425  0.2506
 
              Baa    -0.0025     0.178     0.064     0.060  0.0176  0.9357  0.3524
    36 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.6763 -0.2485  0.6935
              Bcc     0.0037    -0.270    -0.096    -0.090  0.7364 -0.2505  0.6284
 
              Baa    -0.0015    -0.806    -0.288    -0.269  0.4041  0.9090  0.1022
    37 H(1)   Bbb    -0.0015    -0.789    -0.282    -0.263  0.7464 -0.2631 -0.6112
              Bcc     0.0030     1.596     0.569     0.532  0.5287 -0.3232  0.7849
 
              Baa    -0.0036    -1.939    -0.692    -0.647  0.0314  0.8986 -0.4376
    38 H(1)   Bbb    -0.0031    -1.665    -0.594    -0.555 -0.3181  0.4240  0.8480
              Bcc     0.0068     3.604     1.286     1.202  0.9476  0.1126  0.2991
 
              Baa    -0.0139    -7.404    -2.642    -2.470  0.3154  0.2254  0.9218
    39 H(1)   Bbb    -0.0063    -3.370    -1.203    -1.124  0.5218  0.7701 -0.3669
              Bcc     0.0202    10.774     3.845     3.594  0.7926 -0.5968 -0.1253
 
              Baa    -0.0137    -7.318    -2.611    -2.441  0.0997  0.9906  0.0934
    40 H(1)   Bbb    -0.0060    -3.198    -1.141    -1.067  0.8012 -0.1355  0.5828
              Bcc     0.0197    10.516     3.752     3.508 -0.5900 -0.0167  0.8072
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug  6 12:25:43 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.17109614D+00-3.07960069D+00-8.96822339D-01
 Polarizability= 2.39514350D+02 2.16923237D+00 2.13080006D+02
                -2.54690924D+00 3.45083724D+00 1.97026790D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0030   -0.0025    0.0031    5.2752   10.5257   12.6878
 Low frequencies ---   26.0167   32.9511   33.5457
 Diagonal vibrational polarizability:
      276.5940651     136.4780142     435.8199293
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     25.2517                32.2336                33.1572
 Red. masses --      5.2294                 4.5167                 4.3913
 Frc consts  --      0.0020                 0.0028                 0.0028
 IR Inten    --      4.1842                 3.2687                 0.0424
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02  -0.05    -0.02  -0.01   0.04    -0.02   0.00   0.02
     2   6     0.05   0.06  -0.04     0.05   0.07   0.07     0.05   0.10   0.00
     3   6     0.06   0.18  -0.11     0.01   0.16   0.10     0.00   0.13   0.05
     4   1     0.00   0.19  -0.18    -0.06   0.18   0.08    -0.06   0.15   0.11
     5   1     0.07   0.20  -0.10     0.05   0.21   0.13     0.05   0.20   0.05
     6   1     0.11   0.24  -0.08     0.00   0.18   0.10    -0.01   0.08   0.03
     7   6     0.14   0.04   0.05     0.15   0.04   0.07     0.14   0.07  -0.11
     8   1     0.13  -0.04   0.10     0.17  -0.02   0.06     0.16   0.06  -0.12
     9   1     0.20   0.09   0.08     0.17   0.03   0.07     0.16   0.00  -0.13
    10   1     0.15   0.07   0.05     0.20   0.10   0.08     0.18   0.16  -0.14
    11   6     0.07   0.04  -0.01    -0.04  -0.05   0.01    -0.05  -0.12  -0.03
    12   8     0.08  -0.04   0.02    -0.05  -0.05  -0.01    -0.05  -0.08  -0.04
    13   7    -0.03  -0.08  -0.02     0.00  -0.07   0.01     0.01   0.02   0.00
    14   1    -0.07  -0.12  -0.07     0.01  -0.09  -0.01     0.02   0.04   0.03
    15   1    -0.02  -0.12   0.04     0.01  -0.09   0.05     0.03   0.03  -0.03
    16  29    -0.01  -0.08   0.03     0.00  -0.03  -0.02     0.00   0.01  -0.02
    17   1    -0.12   0.11  -0.09    -0.04   0.08   0.05     0.02  -0.01   0.06
    18   1    -0.02   0.15  -0.10     0.07   0.09   0.27    -0.05  -0.01  -0.15
    19   1    -0.06   0.08  -0.06     0.16  -0.06   0.22    -0.08   0.14  -0.15
    20   6    -0.08   0.12  -0.09     0.10   0.01   0.20    -0.05   0.08  -0.09
    21   6    -0.11   0.07  -0.07     0.02   0.01   0.06    -0.01   0.05   0.02
    22   1    -0.19   0.00  -0.02     0.15  -0.16  -0.05    -0.07   0.22   0.08
    23   6    -0.18   0.03  -0.05     0.07  -0.09  -0.04    -0.02   0.15   0.10
    24   1    -0.20   0.01  -0.03    -0.01  -0.10  -0.14     0.02   0.15   0.18
    25   8    -0.09   0.03  -0.03    -0.13   0.12  -0.09     0.03  -0.10   0.14
    26   6    -0.04   0.03  -0.02    -0.02   0.05   0.04     0.00  -0.01   0.00
    27   1    -0.12   0.15  -0.12     0.11  -0.01   0.20    -0.05   0.11  -0.07
    28   7    -0.01  -0.02   0.02     0.02   0.01   0.03    -0.01   0.02  -0.04
    29   6    -0.06   0.00   0.00    -0.07   0.06  -0.05     0.02  -0.05   0.06
    30   8    -0.05  -0.05   0.03    -0.07   0.02  -0.06     0.01  -0.02   0.03
    31   1    -0.10   0.01  -0.02    -0.16   0.13  -0.14     0.04  -0.12   0.17
    32   1    -0.23   0.05  -0.09     0.09  -0.08  -0.01    -0.03   0.17   0.11
    33  17     0.06  -0.10   0.11     0.03  -0.02  -0.12     0.01   0.00   0.02
    34   1    -0.01   0.02  -0.07     0.05   0.07   0.07     0.05   0.17   0.02
    35   1    -0.04   0.05  -0.10    -0.09   0.01   0.05    -0.08   0.01   0.10
    36   8     0.12   0.14  -0.02    -0.06  -0.09   0.02    -0.07  -0.25  -0.04
    37   1     0.15   0.14   0.01    -0.08  -0.11   0.01    -0.09  -0.31  -0.07
    38   1     0.02   0.07  -0.04    -0.06   0.08   0.09     0.02  -0.05  -0.04
    39   1     0.04   0.00   0.05     0.04   0.02   0.06    -0.02   0.01  -0.08
    40   1    -0.02  -0.06   0.02     0.05  -0.01   0.03    -0.01   0.06  -0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     35.7840                69.7351                85.5016
 Red. masses --      6.6381                 3.5210                 3.7715
 Frc consts  --      0.0050                 0.0101                 0.0162
 IR Inten    --     14.3426                 1.3690                 6.3553
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.00   0.03     0.00  -0.03   0.01     0.04   0.05   0.02
     2   6     0.03   0.01  -0.03    -0.01  -0.02  -0.02     0.05   0.05   0.02
     3   6     0.05  -0.03  -0.04     0.03   0.03  -0.09     0.00  -0.11   0.16
     4   1     0.05  -0.03   0.00     0.01   0.04  -0.15     0.01  -0.10   0.38
     5   1     0.04  -0.02  -0.08     0.01   0.03  -0.10     0.02  -0.03   0.10
     6   1     0.07  -0.08  -0.06     0.07   0.08  -0.07    -0.07  -0.30   0.09
     7   6     0.03   0.01  -0.10     0.03  -0.03   0.04    -0.01   0.07  -0.18
     8   1     0.01   0.04  -0.08     0.00  -0.06   0.09     0.04   0.15  -0.30
     9   1     0.05  -0.04  -0.11     0.10  -0.01   0.05    -0.14  -0.03  -0.23
    10   1     0.01   0.03  -0.14     0.02  -0.02   0.00     0.01   0.08  -0.14
    11   6     0.07  -0.04   0.03     0.03  -0.01   0.03     0.03   0.02   0.00
    12   8     0.07   0.03   0.06     0.03   0.07   0.09     0.03  -0.09  -0.04
    13   7     0.02   0.04   0.05    -0.04  -0.05   0.04     0.05   0.05   0.00
    14   1     0.00   0.08   0.08    -0.05  -0.08   0.01     0.02   0.12   0.05
    15   1     0.02   0.06   0.01    -0.06  -0.06   0.07     0.12   0.08  -0.06
    16  29     0.03   0.00   0.10    -0.02  -0.01   0.06     0.02  -0.07   0.00
    17   1    -0.09   0.10  -0.16     0.14  -0.17   0.06     0.05  -0.04   0.08
    18   1     0.04   0.15  -0.09    -0.21  -0.29  -0.13    -0.07  -0.07  -0.06
    19   1    -0.05  -0.03   0.01    -0.20   0.03  -0.18    -0.05   0.10  -0.09
    20   6    -0.06   0.06  -0.08    -0.10  -0.12  -0.08    -0.03   0.02  -0.03
    21   6    -0.09   0.03  -0.08     0.04  -0.04   0.01     0.02   0.02   0.04
    22   1    -0.24  -0.17   0.01     0.03   0.27   0.05    -0.02   0.19   0.09
    23   6    -0.22  -0.09  -0.08     0.15   0.14   0.08     0.04   0.12   0.10
    24   1    -0.24  -0.10  -0.08     0.28   0.22   0.14     0.11   0.15   0.15
    25   8     0.02   0.05  -0.02    -0.02   0.09  -0.14    -0.09   0.06  -0.08
    26   6     0.03   0.02   0.04    -0.03   0.01  -0.04     0.00   0.01   0.02
    27   1    -0.14   0.07  -0.17    -0.01  -0.17   0.00     0.01   0.03   0.03
    28   7     0.04  -0.06   0.15    -0.06   0.06  -0.07     0.04  -0.02   0.01
    29   6     0.03   0.01   0.05    -0.02   0.04  -0.04    -0.04   0.01  -0.03
    30   8     0.04  -0.03   0.10     0.00   0.00   0.04    -0.04  -0.04  -0.03
    31   1     0.02   0.05  -0.01    -0.01   0.09  -0.13    -0.12   0.06  -0.11
    32   1    -0.30  -0.09  -0.17     0.21   0.06   0.09     0.06   0.09   0.10
    33  17    -0.13   0.07  -0.22     0.00   0.00  -0.04    -0.08  -0.03  -0.01
    34   1     0.02   0.06  -0.02    -0.06  -0.05  -0.04     0.15   0.16   0.07
    35   1     0.06  -0.01   0.06    -0.01  -0.03  -0.01     0.04   0.04   0.03
    36   8     0.08  -0.15  -0.01     0.06  -0.09  -0.01     0.02   0.13   0.04
    37   1     0.09  -0.16  -0.01     0.08  -0.06   0.01     0.01   0.11   0.03
    38   1     0.12   0.09   0.01    -0.09  -0.03  -0.02    -0.01   0.03   0.04
    39   1     0.05  -0.04   0.26    -0.03   0.05  -0.19     0.08  -0.01   0.00
    40   1     0.04  -0.19   0.14    -0.14   0.16  -0.05     0.03  -0.02   0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --     91.9303                97.2213               116.6281
 Red. masses --      3.7310                 5.5627                 9.7534
 Frc consts  --      0.0186                 0.0310                 0.0782
 IR Inten    --      3.6673                12.1042                 7.5494
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.02     0.04  -0.04   0.00     0.06  -0.01  -0.03
     2   6     0.00  -0.01   0.01     0.02  -0.08   0.02     0.07  -0.02   0.04
     3   6    -0.01   0.02   0.01     0.07   0.04  -0.11     0.03  -0.05   0.13
     4   1    -0.01   0.02  -0.03     0.11   0.03  -0.36     0.00  -0.05   0.24
     5   1    -0.01   0.00   0.04     0.03  -0.09  -0.02     0.06   0.01   0.12
     6   1    -0.02   0.06   0.02     0.10   0.28  -0.03    -0.01  -0.15   0.10
     7   6     0.00  -0.02   0.05     0.03  -0.09   0.24     0.07  -0.02  -0.03
     8   1     0.01  -0.04   0.06    -0.02  -0.16   0.35     0.13  -0.02  -0.11
     9   1     0.00   0.01   0.06     0.14   0.04   0.30    -0.02  -0.04  -0.05
    10   1     0.01  -0.03   0.08     0.00  -0.13   0.23     0.12  -0.01   0.03
    11   6    -0.02  -0.02  -0.03     0.02  -0.06  -0.02     0.04   0.14   0.01
    12   8    -0.03  -0.09  -0.06     0.02  -0.12  -0.07     0.05   0.56   0.13
    13   7     0.00  -0.01  -0.03     0.06   0.01  -0.01     0.05  -0.07  -0.04
    14   1     0.02  -0.03  -0.04     0.09   0.00  -0.01     0.05  -0.10  -0.07
    15   1    -0.02  -0.02  -0.01     0.03   0.01  -0.01     0.07  -0.09  -0.01
    16  29     0.01   0.03  -0.02     0.04   0.00  -0.04     0.01  -0.03  -0.09
    17   1     0.10  -0.12  -0.02     0.03   0.03   0.04    -0.01  -0.03   0.02
    18   1    -0.17  -0.24  -0.15     0.04   0.04  -0.04    -0.05  -0.05  -0.02
    19   1    -0.27  -0.05  -0.10     0.05   0.10  -0.05    -0.08  -0.01  -0.01
    20   6    -0.16  -0.14  -0.09     0.04   0.07  -0.02    -0.06  -0.02   0.00
    21   6    -0.02  -0.06   0.03     0.03   0.04   0.02    -0.03  -0.02   0.03
    22   1    -0.27   0.09   0.22    -0.01   0.11   0.06    -0.15   0.00   0.12
    23   6    -0.07   0.01   0.11     0.02   0.08   0.06    -0.08  -0.01   0.07
    24   1     0.11   0.12   0.20     0.05   0.09   0.09    -0.01   0.02   0.10
    25   8     0.01   0.03   0.02    -0.02   0.02  -0.01    -0.08  -0.02   0.04
    26   6     0.02  -0.01   0.10     0.04   0.01   0.02    -0.01  -0.02   0.06
    27   1    -0.15  -0.18  -0.11     0.04   0.11   0.01    -0.06  -0.02   0.00
    28   7     0.05  -0.08   0.18     0.07  -0.03   0.02     0.05  -0.08   0.07
    29   6     0.00   0.04   0.01     0.00   0.02  -0.04    -0.06   0.01  -0.04
    30   8    -0.02   0.11  -0.11    -0.01   0.04  -0.11    -0.08   0.07  -0.20
    31   1    -0.01   0.09  -0.06    -0.04   0.04  -0.05    -0.12   0.02  -0.05
    32   1    -0.09  -0.11  -0.01     0.02   0.08   0.05    -0.10  -0.05   0.01
    33  17     0.10   0.01  -0.05    -0.25   0.05   0.07    -0.05  -0.03   0.09
    34   1     0.00  -0.04   0.00    -0.05  -0.22  -0.03     0.15   0.00   0.06
    35   1    -0.01  -0.01  -0.02     0.07  -0.05   0.02     0.06   0.00  -0.10
    36   8    -0.03   0.06   0.00     0.00  -0.03   0.00     0.03  -0.20  -0.07
    37   1    -0.05   0.04  -0.01    -0.01  -0.07  -0.02     0.02  -0.04  -0.03
    38   1     0.05   0.07   0.13     0.04   0.05   0.03     0.00   0.04   0.09
    39   1     0.00  -0.06   0.36     0.09  -0.01   0.07     0.04  -0.07   0.20
    40   1     0.15  -0.24   0.15     0.10  -0.08   0.02     0.14  -0.19   0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --    131.4815               144.4535               161.7770
 Red. masses --      7.4885                 4.1851                 4.1948
 Frc consts  --      0.0763                 0.0515                 0.0647
 IR Inten    --      2.1043                 4.6140                 7.1251
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.06   0.05    -0.01   0.11   0.07     0.12   0.07   0.03
     2   6     0.05  -0.01   0.00    -0.07   0.07   0.00     0.08   0.00   0.04
     3   6     0.05  -0.05   0.00     0.01   0.04  -0.13     0.11  -0.07   0.02
     4   1     0.01  -0.04   0.13     0.11   0.01  -0.28     0.23  -0.09  -0.08
     5   1     0.07   0.04  -0.08    -0.07  -0.11  -0.11     0.05  -0.20   0.06
     6   1     0.09  -0.19  -0.03     0.05   0.18  -0.08     0.08   0.03   0.04
     7   6     0.09  -0.03  -0.09    -0.17   0.09   0.06    -0.02   0.02   0.10
     8   1     0.10  -0.02  -0.10    -0.27   0.16   0.18    -0.06   0.07   0.14
     9   1     0.10  -0.09  -0.11    -0.06   0.12   0.08    -0.01   0.07   0.12
    10   1     0.11   0.03  -0.13    -0.28   0.03  -0.05    -0.08  -0.05   0.10
    11   6     0.09  -0.05   0.08    -0.02   0.03   0.04     0.08   0.00  -0.01
    12   8     0.09  -0.12   0.10    -0.02   0.03   0.03     0.08  -0.04  -0.06
    13   7    -0.02  -0.09   0.10     0.02   0.18   0.05     0.13   0.16   0.01
    14   1    -0.02  -0.15   0.04    -0.04   0.34   0.18     0.11   0.27   0.12
    15   1    -0.07  -0.12   0.16     0.16   0.25  -0.11     0.23   0.22  -0.11
    16  29    -0.03   0.01   0.04     0.01  -0.07   0.05     0.00   0.01  -0.06
    17   1    -0.05   0.02  -0.03    -0.01   0.00   0.04    -0.04  -0.02  -0.03
    18   1    -0.06   0.00   0.06     0.07   0.05  -0.03    -0.20  -0.12   0.10
    19   1    -0.02  -0.03   0.04     0.09   0.07  -0.05    -0.19  -0.10   0.09
    20   6    -0.03  -0.02   0.03     0.06   0.06  -0.02    -0.14  -0.12   0.06
    21   6    -0.03   0.01  -0.03     0.02   0.01   0.01    -0.07  -0.02   0.00
    22   1     0.07  -0.03  -0.12     0.02   0.04   0.01    -0.03  -0.06  -0.04
    23   6     0.02  -0.01  -0.09     0.01   0.03   0.03    -0.03  -0.05  -0.05
    24   1    -0.02  -0.01  -0.14     0.00   0.01   0.05    -0.03  -0.02  -0.10
    25   8     0.04  -0.15   0.23    -0.03  -0.06   0.01    -0.09   0.01   0.06
    26   6    -0.08   0.04  -0.06     0.02  -0.04  -0.01    -0.10   0.04   0.00
    27   1     0.00  -0.05   0.03     0.05   0.11   0.01    -0.09  -0.21   0.05
    28   7    -0.10   0.08  -0.09     0.04  -0.06   0.00    -0.08   0.06  -0.07
    29   6    -0.05   0.06  -0.07    -0.01  -0.03  -0.07    -0.09   0.01   0.05
    30   8    -0.10   0.26  -0.32    -0.03   0.01  -0.19    -0.07  -0.03   0.11
    31   1     0.06  -0.11   0.20    -0.07  -0.04  -0.04    -0.09  -0.03   0.12
    32   1     0.05  -0.01  -0.05     0.01   0.06   0.05    -0.01  -0.09  -0.06
    33  17    -0.03   0.01  -0.05     0.07  -0.04  -0.04     0.03  -0.01   0.00
    34   1     0.03   0.05   0.01    -0.14   0.04  -0.03     0.08  -0.04   0.03
    35   1     0.02  -0.04   0.02     0.02   0.09   0.13     0.16   0.04   0.09
    36   8     0.14   0.06   0.08    -0.03  -0.07   0.02     0.05  -0.07  -0.01
    37   1     0.17   0.07   0.10    -0.04  -0.14   0.00     0.03  -0.14  -0.04
    38   1    -0.10   0.00  -0.06     0.02  -0.01   0.00    -0.12   0.00  -0.01
    39   1    -0.05   0.07  -0.22     0.07  -0.05  -0.02    -0.07   0.06  -0.13
    40   1    -0.19   0.20  -0.07     0.01  -0.05   0.00    -0.08   0.13  -0.06
                     13                     14                     15
                      A                      A                      A
 Frequencies --    172.4203               194.9733               204.4936
 Red. masses --      6.5738                 3.3668                 4.1180
 Frc consts  --      0.1151                 0.0754                 0.1015
 IR Inten    --     13.0854                 3.0996                 7.5879
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00  -0.15     0.04   0.01  -0.05    -0.03   0.07  -0.05
     2   6     0.04  -0.04  -0.01     0.05  -0.03   0.01    -0.04   0.04   0.04
     3   6    -0.04   0.02   0.10     0.02  -0.03   0.08    -0.08   0.03   0.12
     4   1    -0.03   0.01   0.02     0.02  -0.03   0.10    -0.18   0.05   0.31
     5   1     0.00  -0.04   0.25     0.04  -0.02   0.10    -0.02   0.19   0.03
     6   1    -0.17   0.12   0.12    -0.03  -0.04   0.07    -0.06  -0.17   0.05
     7   6     0.03  -0.04   0.07     0.03  -0.02   0.06    -0.15   0.07   0.12
     8   1     0.13  -0.08  -0.07     0.10  -0.05  -0.03    -0.03   0.07  -0.05
     9   1    -0.14   0.05   0.07    -0.09   0.04   0.06    -0.40   0.19   0.12
    10   1     0.11  -0.08   0.26     0.08  -0.05   0.20    -0.10  -0.05   0.37
    11   6    -0.03   0.05  -0.17     0.05   0.00  -0.06     0.05   0.00  -0.04
    12   8    -0.05   0.09  -0.21     0.04  -0.02  -0.06     0.06  -0.07   0.05
    13   7     0.03   0.02  -0.15     0.02   0.03  -0.02    -0.05   0.00  -0.04
    14   1    -0.03   0.08  -0.11     0.00   0.05  -0.02    -0.08  -0.01  -0.07
    15   1     0.02   0.04  -0.19    -0.01   0.04  -0.04    -0.02  -0.02  -0.01
    16  29     0.06  -0.07   0.17    -0.04   0.04   0.04    -0.05  -0.02  -0.03
    17   1     0.03   0.02  -0.07    -0.10  -0.06   0.14     0.03   0.03  -0.03
    18   1    -0.10  -0.07   0.02     0.16   0.13  -0.01     0.02   0.03   0.00
    19   1    -0.09  -0.04   0.01     0.11   0.02   0.04     0.02   0.01   0.01
    20   6    -0.05  -0.06   0.00     0.05   0.08   0.02     0.02   0.02   0.00
    21   6     0.00   0.02  -0.05    -0.04  -0.05   0.08     0.02   0.03  -0.02
    22   1     0.05  -0.01  -0.09     0.09  -0.03  -0.01    -0.02   0.03   0.01
    23   6     0.06   0.00  -0.10    -0.11  -0.01   0.15     0.04   0.02  -0.03
    24   1     0.08   0.05  -0.15    -0.31  -0.22   0.21     0.09   0.08  -0.04
    25   8    -0.01  -0.03   0.13     0.05  -0.04  -0.15     0.11   0.04   0.02
    26   6    -0.01   0.07  -0.03    -0.05  -0.13   0.01     0.03   0.05   0.01
    27   1    -0.01  -0.13   0.00    -0.04   0.18   0.00     0.02   0.01  -0.01
    28   7    -0.02   0.07  -0.02    -0.10  -0.03  -0.06     0.00   0.03   0.06
    29   6    -0.01   0.04   0.01    -0.01  -0.05  -0.04     0.05   0.07   0.02
    30   8    -0.02   0.04  -0.03    -0.02   0.04  -0.05     0.06   0.09   0.03
    31   1    -0.02  -0.06   0.17     0.09   0.05  -0.21     0.15   0.06   0.03
    32   1     0.10  -0.06  -0.11    -0.16   0.26   0.31     0.05  -0.04  -0.07
    33  17    -0.02   0.00   0.00     0.04   0.03  -0.01    -0.03  -0.10  -0.02
    34   1     0.13  -0.11  -0.01     0.10  -0.06   0.01     0.04  -0.02   0.04
    35   1     0.04   0.00  -0.16     0.06   0.00  -0.05    -0.07   0.09  -0.08
    36   8    -0.12   0.02  -0.13     0.04  -0.01  -0.06     0.15  -0.09  -0.14
    37   1    -0.18   0.05  -0.16     0.04  -0.04  -0.07     0.24  -0.18  -0.11
    38   1    -0.01   0.06  -0.04    -0.11  -0.19   0.01     0.05   0.06   0.00
    39   1     0.08   0.08  -0.18    -0.14  -0.07  -0.15     0.01   0.04   0.09
    40   1    -0.18   0.20   0.00    -0.14   0.07  -0.04     0.02  -0.01   0.05
                     16                     17                     18
                      A                      A                      A
 Frequencies --    213.7891               234.9282               241.2913
 Red. masses --      4.3582                 1.2763                 1.2416
 Frc consts  --      0.1174                 0.0415                 0.0426
 IR Inten    --      4.9094                 4.1754                 1.0245
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.02     0.02   0.00   0.00     0.00   0.01  -0.02
     2   6     0.03  -0.01  -0.02     0.02  -0.01   0.00     0.00   0.02   0.00
     3   6     0.06  -0.02  -0.06     0.01  -0.02   0.02    -0.04   0.01   0.07
     4   1     0.21  -0.06  -0.30     0.08  -0.03  -0.08     0.22  -0.06  -0.32
     5   1    -0.01  -0.24   0.07    -0.01  -0.12   0.10    -0.11  -0.38   0.41
     6   1    -0.01   0.22   0.01    -0.04   0.10   0.04    -0.26   0.45   0.18
     7   6     0.06  -0.01  -0.07     0.03  -0.02  -0.01    -0.04   0.03  -0.03
     8   1    -0.05   0.02   0.08     0.02  -0.02   0.01    -0.15   0.09   0.11
     9   1     0.26  -0.10  -0.07     0.06  -0.03  -0.01     0.13  -0.04  -0.03
    10   1    -0.01   0.04  -0.28     0.03   0.00  -0.03    -0.13   0.03  -0.22
    11   6    -0.04   0.02   0.01     0.01   0.00  -0.01     0.03   0.00   0.00
    12   8    -0.04   0.06  -0.04     0.01   0.01  -0.02     0.03  -0.02   0.01
    13   7     0.06   0.03   0.00     0.01   0.02   0.00    -0.02  -0.05   0.00
    14   1     0.05   0.10   0.06     0.00   0.04   0.02    -0.02  -0.11  -0.06
    15   1     0.12   0.06  -0.08     0.01   0.03  -0.02    -0.05  -0.08   0.07
    16  29    -0.03  -0.04  -0.02    -0.04   0.01   0.01     0.00   0.01   0.00
    17   1    -0.01   0.02   0.02    -0.05   0.02   0.01     0.01  -0.01   0.00
    18   1     0.10   0.13   0.04    -0.24  -0.20   0.04     0.04   0.03  -0.02
    19   1    -0.04  -0.09   0.18     0.16   0.26  -0.32    -0.02  -0.04   0.04
    20   6    -0.02   0.01   0.04     0.05   0.05   0.02     0.00  -0.01  -0.01
    21   6    -0.01   0.01   0.04    -0.02   0.01  -0.01     0.01   0.00   0.00
    22   1     0.03  -0.03   0.00    -0.27   0.05   0.17     0.07   0.00  -0.05
    23   6    -0.05   0.00   0.05     0.00   0.00  -0.03     0.01   0.00   0.00
    24   1    -0.14  -0.09   0.07     0.26   0.23  -0.03    -0.04  -0.04  -0.01
    25   8     0.19   0.07  -0.03     0.03  -0.02  -0.02    -0.01   0.00   0.00
    26   6    -0.01   0.03   0.05    -0.02  -0.01  -0.02     0.01   0.00   0.00
    27   1    -0.12  -0.02  -0.10     0.29   0.13   0.37    -0.04  -0.01  -0.07
    28   7    -0.06   0.08   0.02    -0.02  -0.03   0.02     0.01  -0.01   0.00
    29   6     0.07   0.09   0.04     0.00  -0.01  -0.01     0.00   0.00   0.00
    30   8     0.07   0.16   0.05     0.00   0.01   0.01     0.00  -0.01  -0.01
    31   1     0.26   0.15  -0.04     0.05  -0.01   0.00    -0.02  -0.01   0.00
    32   1    -0.09   0.10   0.10     0.02  -0.28  -0.23     0.02   0.06   0.04
    33  17    -0.04  -0.16  -0.02     0.01  -0.01   0.00     0.00   0.01   0.00
    34   1    -0.01   0.03  -0.02     0.03  -0.01   0.00     0.05   0.02   0.02
    35   1     0.05  -0.03   0.05     0.03  -0.01   0.00    -0.02   0.03  -0.05
    36   8    -0.11   0.03   0.07     0.00   0.00   0.00     0.04  -0.01  -0.02
    37   1    -0.17   0.08   0.04    -0.02   0.01   0.00     0.05  -0.03  -0.02
    38   1    -0.03  -0.02   0.03     0.00   0.01  -0.02     0.01   0.00   0.00
    39   1    -0.04   0.07  -0.08    -0.03  -0.03   0.09     0.00   0.00   0.01
    40   1    -0.08   0.17   0.03     0.00  -0.10   0.01     0.01  -0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    253.9042               254.0582               258.3091
 Red. masses --      1.1812                 1.8778                 1.2246
 Frc consts  --      0.0449                 0.0714                 0.0481
 IR Inten    --      1.0047                11.3849                 2.1853
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.02   0.00     0.01   0.02  -0.01
     2   6     0.00  -0.01   0.00    -0.02   0.04   0.01     0.01   0.01   0.02
     3   6     0.01   0.00   0.00    -0.01   0.01   0.00     0.02  -0.04   0.03
     4   1     0.01  -0.01  -0.01    -0.06   0.02   0.11    -0.05  -0.02   0.25
     5   1     0.00  -0.01   0.00     0.00   0.10  -0.09     0.04   0.11  -0.11
     6   1     0.01   0.00   0.00     0.03  -0.11  -0.03     0.07  -0.27  -0.03
     7   6     0.02  -0.01   0.00    -0.07   0.05   0.01     0.02   0.00   0.04
     8   1     0.04  -0.02  -0.03    -0.22   0.11   0.21    -0.26   0.04   0.45
     9   1    -0.01  -0.01   0.00     0.15   0.02   0.03     0.52  -0.07   0.09
    10   1     0.04   0.00   0.03    -0.20   0.03  -0.21    -0.18   0.04  -0.41
    11   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.01  -0.03
    12   8     0.00   0.01   0.00    -0.01  -0.01   0.00     0.00   0.01  -0.03
    13   7     0.00   0.02   0.00     0.00  -0.07  -0.01     0.00   0.00  -0.01
    14   1     0.00   0.04   0.02     0.01  -0.16  -0.09     0.00  -0.02  -0.03
    15   1     0.01   0.03  -0.02    -0.03  -0.12   0.09    -0.01  -0.01   0.01
    16  29    -0.02   0.01   0.00     0.07  -0.01  -0.01    -0.03   0.01   0.01
    17   1     0.00  -0.01   0.00    -0.03   0.01   0.01     0.00   0.00   0.00
    18   1    -0.21  -0.23  -0.08    -0.31  -0.28   0.03     0.08   0.08  -0.01
    19   1     0.00   0.21  -0.30     0.02   0.22  -0.28     0.00  -0.05   0.06
    20   6    -0.01   0.01  -0.05    -0.03  -0.01   0.03     0.01   0.01  -0.01
    21   6     0.00   0.00  -0.01    -0.02  -0.01   0.03     0.01   0.00  -0.01
    22   1     0.43  -0.08  -0.31    -0.05  -0.11   0.05     0.04   0.04  -0.04
    23   6     0.05   0.00  -0.04    -0.09  -0.06   0.04     0.04   0.02  -0.02
    24   1    -0.30  -0.27  -0.10    -0.15  -0.11   0.04     0.04   0.03  -0.02
    25   8    -0.01   0.01   0.02     0.03   0.01  -0.02    -0.01  -0.01   0.00
    26   6     0.01   0.01   0.01    -0.01  -0.01   0.02     0.00   0.00  -0.01
    27   1     0.15   0.05   0.19     0.21   0.02   0.34    -0.05   0.00  -0.09
    28   7     0.01  -0.02   0.05    -0.01   0.04  -0.06     0.00  -0.02   0.03
    29   6     0.00   0.01   0.01     0.00   0.01   0.01     0.00  -0.01   0.00
    30   8     0.00   0.00   0.01     0.00   0.03   0.00     0.00  -0.01   0.00
    31   1    -0.02   0.00   0.02     0.05   0.04  -0.03    -0.01  -0.01   0.01
    32   1     0.06   0.33   0.26    -0.14  -0.01   0.02     0.06   0.02   0.01
    33  17     0.00  -0.02   0.00    -0.01   0.01   0.01     0.00  -0.01   0.00
    34   1     0.00  -0.01   0.00    -0.02   0.04   0.01     0.02   0.00   0.02
    35   1     0.01  -0.01   0.01    -0.06   0.04  -0.03     0.00   0.02  -0.02
    36   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00  -0.03
    37   1    -0.01   0.01   0.00     0.01  -0.03  -0.01     0.01  -0.01  -0.03
    38   1     0.03   0.04   0.01    -0.05  -0.05   0.02     0.02   0.02  -0.01
    39   1     0.00  -0.02   0.13     0.02   0.03  -0.19    -0.01  -0.02   0.08
    40   1     0.04  -0.09   0.04    -0.05   0.18  -0.04     0.01  -0.07   0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --    280.5459               296.3637               301.9838
 Red. masses --      2.5818                 3.4383                19.0472
 Frc consts  --      0.1197                 0.1779                 1.0234
 IR Inten    --      4.2419                10.1880               100.1103
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.06   0.01    -0.02  -0.02   0.00    -0.03  -0.04   0.00
     2   6     0.06   0.08   0.01    -0.03  -0.01   0.00    -0.06  -0.05  -0.01
     3   6     0.14  -0.06  -0.06    -0.05   0.04   0.00    -0.13   0.10   0.02
     4   1     0.25  -0.08  -0.02    -0.10   0.05   0.00    -0.29   0.13   0.01
     5   1     0.05  -0.12  -0.15    -0.01   0.08   0.02    -0.03   0.21   0.08
     6   1     0.19  -0.11  -0.06    -0.04   0.05   0.01    -0.14   0.11   0.02
     7   6    -0.08   0.12   0.02    -0.02  -0.02  -0.01    -0.01  -0.07  -0.03
     8   1     0.01   0.17  -0.14    -0.03  -0.01   0.00    -0.04  -0.07   0.01
     9   1    -0.31   0.19   0.01     0.01  -0.04  -0.02     0.07  -0.12  -0.04
    10   1    -0.06   0.00   0.21    -0.03  -0.01  -0.05    -0.01  -0.02  -0.11
    11   6     0.02   0.03  -0.01    -0.01  -0.01   0.01    -0.02  -0.01   0.01
    12   8     0.01   0.01  -0.10    -0.01   0.00   0.03    -0.01   0.02   0.07
    13   7     0.00  -0.15   0.03     0.01   0.01  -0.02     0.03   0.11  -0.02
    14   1     0.02  -0.39  -0.18     0.02   0.04   0.02     0.12   0.11   0.02
    15   1    -0.09  -0.29   0.30     0.03   0.03  -0.06    -0.08   0.14  -0.05
    16  29     0.00   0.03   0.02     0.06  -0.02  -0.01     0.18   0.32   0.07
    17   1    -0.03  -0.01   0.01    -0.17   0.03   0.04    -0.04  -0.05   0.03
    18   1     0.05   0.07   0.01    -0.17   0.13   0.30     0.10   0.07  -0.02
    19   1     0.02  -0.03   0.05    -0.06  -0.10   0.25     0.06  -0.05   0.02
    20   6     0.01   0.01   0.00    -0.10   0.00   0.17     0.03   0.01  -0.02
    21   6    -0.02   0.00  -0.01    -0.13   0.06  -0.02    -0.01  -0.04  -0.01
    22   1     0.04   0.06  -0.05     0.11   0.23  -0.21    -0.05   0.05   0.02
    23   6     0.04   0.04  -0.02     0.04   0.16  -0.07     0.01   0.00   0.01
    24   1     0.05   0.05  -0.03     0.00   0.14  -0.09     0.08   0.05   0.03
    25   8     0.00  -0.02  -0.01     0.12  -0.11  -0.09    -0.18  -0.06   0.00
    26   6    -0.02  -0.01  -0.02    -0.10   0.00  -0.06    -0.03  -0.07  -0.05
    27   1    -0.03   0.02  -0.03    -0.05  -0.11   0.14    -0.03   0.05  -0.06
    28   7    -0.02  -0.04   0.03    -0.02  -0.13   0.04    -0.03  -0.06  -0.06
    29   6    -0.01  -0.01  -0.01    -0.04  -0.02  -0.03    -0.06  -0.07  -0.04
    30   8    -0.01   0.00   0.01    -0.04   0.05   0.05    -0.08  -0.08  -0.04
    31   1     0.02  -0.02   0.00     0.27  -0.03  -0.01    -0.25  -0.12  -0.01
    32   1     0.08   0.03   0.02     0.16   0.20   0.10     0.03  -0.05  -0.01
    33  17    -0.01  -0.03   0.00     0.01   0.03   0.00    -0.09  -0.47  -0.05
    34   1     0.05   0.08   0.00    -0.03  -0.01   0.00    -0.06  -0.05  -0.01
    35   1    -0.05   0.11  -0.06    -0.01  -0.02   0.01     0.05  -0.07   0.05
    36   8    -0.08  -0.04   0.05     0.01   0.01   0.00     0.04   0.02  -0.02
    37   1    -0.16  -0.09  -0.02     0.03   0.03   0.01     0.08   0.06   0.02
    38   1     0.00   0.01  -0.02    -0.02   0.08  -0.07    -0.05  -0.07  -0.04
    39   1    -0.04  -0.03   0.12    -0.03  -0.09   0.27    -0.12  -0.08   0.02
    40   1     0.01  -0.13   0.02     0.05  -0.35   0.01     0.01  -0.13  -0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --    355.8767               362.6548               410.9575
 Red. masses --      2.9815                 3.3210                 2.7096
 Frc consts  --      0.2225                 0.2573                 0.2696
 IR Inten    --      5.6140                 9.5075                 0.3615
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.04  -0.01     0.05   0.00  -0.01     0.00  -0.10   0.01
     2   6     0.01  -0.07  -0.05     0.01  -0.03  -0.04     0.09  -0.05   0.10
     3   6    -0.09   0.16   0.02    -0.05   0.05   0.01     0.14   0.09   0.02
     4   1    -0.40   0.23   0.07    -0.17   0.08   0.06     0.00   0.13  -0.10
     5   1     0.11   0.42   0.07     0.04   0.17   0.05     0.17   0.18  -0.04
     6   1    -0.08   0.12   0.01    -0.07   0.02   0.00     0.30   0.18   0.06
     7   6    -0.12  -0.05  -0.05    -0.03  -0.03  -0.01    -0.11  -0.01  -0.05
     8   1    -0.20   0.09   0.01    -0.06   0.00   0.02    -0.17   0.28  -0.08
     9   1    -0.10  -0.06  -0.05    -0.01  -0.02   0.00    -0.21  -0.13  -0.11
    10   1    -0.24  -0.15  -0.14    -0.07  -0.07  -0.04    -0.25  -0.13  -0.15
    11   6     0.11  -0.01   0.01     0.07   0.01   0.00    -0.07  -0.06  -0.02
    12   8     0.10   0.03  -0.10     0.07   0.02  -0.08    -0.07   0.01   0.06
    13   7     0.05  -0.02   0.03    -0.01   0.00   0.05     0.09  -0.04  -0.07
    14   1     0.06  -0.03   0.03    -0.02  -0.04   0.01     0.12   0.04   0.03
    15   1     0.03  -0.02   0.03    -0.06  -0.01   0.09     0.12   0.02  -0.17
    16  29     0.00  -0.01  -0.01    -0.06   0.02   0.01    -0.02   0.00   0.01
    17   1    -0.01  -0.05   0.04     0.04   0.10  -0.10     0.02  -0.05  -0.06
    18   1     0.16   0.04  -0.16    -0.30  -0.08   0.32     0.02   0.00   0.09
    19   1     0.05   0.04  -0.09    -0.08  -0.09   0.17     0.16  -0.11   0.00
    20   6     0.04   0.04  -0.08    -0.05  -0.09   0.15     0.08  -0.06   0.01
    21   6     0.00  -0.04   0.02     0.02   0.08  -0.05     0.01  -0.04  -0.07
    22   1     0.04  -0.04   0.01    -0.08   0.08  -0.01    -0.08   0.12  -0.02
    23   6     0.06  -0.04  -0.01    -0.11   0.08   0.02    -0.04   0.04   0.02
    24   1     0.09   0.02  -0.06    -0.18  -0.04   0.14    -0.04  -0.03   0.18
    25   8     0.00   0.01   0.01     0.00   0.00  -0.01    -0.03   0.02   0.03
    26   6    -0.04  -0.02   0.02     0.10   0.04  -0.03     0.00   0.01  -0.05
    27   1    -0.07   0.16  -0.11     0.16  -0.33   0.22     0.13  -0.06   0.06
    28   7    -0.06  -0.01   0.02     0.10   0.03  -0.03    -0.03   0.00   0.01
    29   6    -0.03   0.02   0.02     0.08  -0.04  -0.04     0.01   0.03  -0.02
    30   8    -0.03   0.05   0.04     0.09  -0.11  -0.09     0.01   0.00   0.01
    31   1     0.01   0.02   0.02    -0.06  -0.04  -0.03    -0.06  -0.05   0.08
    32   1     0.10  -0.12  -0.01    -0.22   0.25   0.02    -0.11   0.16   0.05
    33  17     0.00   0.02   0.00     0.00  -0.02   0.00     0.00   0.01   0.00
    34   1     0.02  -0.10  -0.05     0.02  -0.05  -0.04     0.09  -0.03   0.11
    35   1     0.14  -0.05  -0.04     0.09  -0.01  -0.05    -0.04  -0.10   0.09
    36   8    -0.03  -0.03   0.13    -0.02  -0.02   0.08     0.02   0.04  -0.08
    37   1    -0.18   0.00   0.05    -0.12  -0.03   0.01     0.13   0.19   0.03
    38   1    -0.07  -0.02   0.03     0.15   0.05  -0.07    -0.01   0.02  -0.04
    39   1    -0.07  -0.01   0.04     0.12   0.03  -0.06    -0.05   0.00   0.09
    40   1    -0.05  -0.03   0.02     0.08   0.05  -0.03    -0.02  -0.08   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    417.7317               462.0805               466.7506
 Red. masses --      2.6649                 2.7236                 3.5009
 Frc consts  --      0.2740                 0.3426                 0.4494
 IR Inten    --     11.3616                26.1770                 6.3968
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.05  -0.01     0.02   0.12   0.09     0.00  -0.01  -0.01
     2   6    -0.04   0.03  -0.05    -0.08  -0.07   0.16     0.02  -0.01   0.01
     3   6    -0.07  -0.05  -0.01     0.00   0.04  -0.01     0.02   0.01   0.01
     4   1     0.00  -0.06   0.05    -0.09   0.06  -0.16     0.01   0.01   0.00
     5   1    -0.09  -0.09   0.01    -0.02   0.08  -0.11     0.03   0.02   0.00
     6   1    -0.15  -0.09  -0.03     0.22   0.13   0.04     0.03   0.01   0.01
     7   6     0.05   0.01   0.02     0.01  -0.13  -0.06    -0.01   0.00   0.00
     8   1     0.08  -0.13   0.04     0.08  -0.10  -0.19    -0.02   0.03   0.00
     9   1     0.10   0.07   0.05    -0.02  -0.40  -0.16    -0.02  -0.01  -0.01
    10   1     0.12   0.07   0.08     0.11   0.09  -0.16    -0.03  -0.03  -0.01
    11   6     0.03   0.03   0.01    -0.02   0.15   0.00     0.00  -0.01  -0.01
    12   8     0.03   0.00  -0.02    -0.03  -0.02  -0.09     0.00   0.01   0.00
    13   7    -0.03   0.01   0.02     0.01   0.01   0.12    -0.02   0.01   0.01
    14   1    -0.05  -0.01  -0.01     0.03  -0.20  -0.07    -0.03   0.03   0.02
    15   1    -0.03  -0.01   0.06    -0.07  -0.11   0.35    -0.02   0.02  -0.02
    16  29     0.03  -0.02  -0.01     0.00  -0.01   0.00    -0.03   0.01   0.02
    17   1     0.03  -0.13  -0.10     0.00   0.00   0.00     0.18   0.05   0.02
    18   1     0.11   0.01   0.10     0.01   0.00   0.00     0.04  -0.11  -0.11
    19   1     0.34  -0.20  -0.04     0.01   0.00   0.00    -0.14   0.06   0.00
    20   6     0.16  -0.10  -0.01     0.00   0.00   0.00     0.01  -0.02  -0.04
    21   6     0.03  -0.11  -0.12     0.00   0.00   0.00     0.14   0.06   0.05
    22   1    -0.15   0.21  -0.02     0.00   0.00   0.00     0.01  -0.24   0.22
    23   6    -0.07   0.06   0.06     0.00   0.00   0.00    -0.01  -0.08   0.08
    24   1    -0.06  -0.08   0.34     0.00   0.00   0.00    -0.10  -0.17   0.10
    25   8    -0.03   0.04   0.06     0.00   0.00   0.00     0.06  -0.12  -0.06
    26   6    -0.04   0.04  -0.09    -0.01   0.00   0.00    -0.01   0.13  -0.06
    27   1     0.22  -0.05   0.08     0.00   0.01   0.00    -0.01  -0.09  -0.11
    28   7    -0.06  -0.02   0.01     0.00   0.00   0.00     0.19  -0.01  -0.09
    29   6    -0.03   0.08  -0.04     0.00   0.01   0.00    -0.14   0.05  -0.10
    30   8    -0.01   0.04   0.06     0.00   0.00   0.01    -0.13   0.05   0.10
    31   1    -0.03  -0.08   0.21     0.01   0.00   0.01     0.30  -0.19   0.30
    32   1    -0.18   0.27   0.10     0.00   0.00   0.00    -0.20   0.00  -0.08
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    34   1    -0.05   0.02  -0.05    -0.12  -0.07   0.15     0.02  -0.01   0.01
    35   1     0.01   0.05  -0.04     0.14   0.10  -0.03     0.00  -0.01   0.00
    36   8    -0.01  -0.02   0.04     0.04   0.01  -0.11     0.00   0.00   0.00
    37   1    -0.06  -0.09  -0.01     0.13  -0.39  -0.15    -0.01   0.03   0.00
    38   1    -0.08   0.07  -0.04    -0.01   0.01   0.00    -0.13   0.24   0.11
    39   1    -0.08   0.00   0.18     0.00   0.00   0.01     0.25   0.04   0.10
    40   1    -0.01  -0.20  -0.01     0.01  -0.02   0.00     0.28  -0.16  -0.11
                     31                     32                     33
                      A                      A                      A
 Frequencies --    538.9999               549.1234               553.2840
 Red. masses --      3.4426                 2.3447                 4.8714
 Frc consts  --      0.5893                 0.4166                 0.8786
 IR Inten    --     24.4274                48.5384                54.7043
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.11   0.07    -0.01  -0.01   0.00     0.00  -0.03   0.05
     2   6     0.04   0.01  -0.05     0.01   0.00   0.01    -0.02   0.01   0.00
     3   6     0.02   0.00   0.02     0.02   0.00   0.01    -0.03   0.00  -0.01
     4   1     0.04   0.00   0.05     0.02   0.00   0.00    -0.01  -0.01   0.00
     5   1     0.04  -0.01   0.08     0.01   0.00   0.00    -0.04  -0.02   0.00
     6   1    -0.06   0.00   0.01     0.03   0.01   0.01    -0.04  -0.01  -0.01
     7   6    -0.01   0.04   0.02     0.00   0.00   0.00     0.00   0.02   0.01
     8   1    -0.04   0.08   0.05    -0.01   0.02   0.00     0.01  -0.01   0.01
     9   1    -0.04   0.14   0.05    -0.01  -0.01   0.00     0.01   0.03   0.01
    10   1    -0.07  -0.08   0.06    -0.01  -0.01   0.00     0.02   0.03   0.02
    11   6    -0.02  -0.13  -0.07     0.00  -0.01  -0.01     0.00  -0.04   0.00
    12   8    -0.03   0.08  -0.13     0.00   0.01  -0.02    -0.01   0.02  -0.05
    13   7    -0.13   0.05   0.26    -0.04   0.01   0.03     0.02  -0.01   0.05
    14   1    -0.17   0.05   0.24    -0.05   0.03   0.04     0.03   0.00   0.06
    15   1    -0.27   0.08   0.22    -0.05   0.03   0.01     0.04   0.00   0.02
    16  29     0.02  -0.01  -0.01     0.00   0.01  -0.01     0.03   0.00  -0.02
    17   1    -0.03  -0.02   0.03     0.04  -0.01  -0.17     0.09   0.03  -0.01
    18   1     0.00   0.01  -0.01     0.04   0.02   0.05     0.02  -0.03  -0.03
    19   1    -0.01   0.01   0.00     0.20  -0.13  -0.06    -0.02   0.03  -0.01
    20   6    -0.02   0.01   0.00     0.07  -0.06  -0.03     0.03   0.00  -0.01
    21   6    -0.02  -0.01   0.01    -0.02  -0.04  -0.09     0.07   0.04   0.00
    22   1     0.01   0.00   0.00    -0.06   0.20  -0.16     0.01  -0.08   0.09
    23   6     0.01  -0.01   0.00    -0.03   0.07  -0.07     0.00  -0.01   0.02
    24   1     0.01   0.01  -0.01     0.03   0.07   0.03    -0.04  -0.06   0.05
    25   8     0.00   0.04   0.03     0.00  -0.08  -0.04     0.06  -0.14  -0.10
    26   6    -0.02  -0.01  -0.01     0.06  -0.02   0.11     0.00   0.14   0.03
    27   1    -0.03   0.03   0.00     0.11  -0.02   0.04     0.04  -0.03  -0.03
    28   7     0.00  -0.03  -0.05     0.10   0.03   0.06    -0.19   0.21   0.28
    29   6     0.02   0.02   0.01    -0.07  -0.07   0.10    -0.05  -0.02  -0.10
    30   8     0.03   0.02   0.01    -0.11   0.06   0.04    -0.03  -0.19  -0.08
    31   1    -0.03   0.01   0.03     0.04   0.27  -0.41     0.29  -0.19   0.23
    32   1     0.03  -0.03   0.02     0.02   0.10   0.02    -0.09   0.04  -0.05
    33  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.05  -0.04     0.01   0.00   0.01    -0.04   0.03   0.00
    35   1    -0.04  -0.12   0.23    -0.01  -0.01   0.01    -0.02  -0.03   0.10
    36   8     0.05   0.03  -0.11     0.00   0.00  -0.01     0.03   0.00  -0.02
    37   1     0.20   0.59   0.13     0.01   0.06   0.01     0.10   0.18   0.06
    38   1    -0.02  -0.03  -0.02     0.14   0.00   0.07    -0.05   0.19   0.09
    39   1    -0.04  -0.03   0.08     0.24   0.01  -0.39    -0.17   0.20   0.14
    40   1     0.11  -0.13  -0.07    -0.11   0.43   0.11    -0.39   0.23   0.28
                     34                     35                     36
                      A                      A                      A
 Frequencies --    569.0981               601.1658               617.8557
 Red. masses --      3.0041                 2.5170                 1.3571
 Frc consts  --      0.5732                 0.5359                 0.3052
 IR Inten    --     22.8262                39.0375                25.2180
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.02   0.11    -0.10  -0.02   0.01     0.00   0.00   0.00
     2   6    -0.09   0.05  -0.03    -0.13   0.04   0.18     0.00   0.00   0.00
     3   6    -0.16  -0.02  -0.06     0.00  -0.01   0.00     0.00   0.00   0.00
     4   1    -0.12  -0.03  -0.01     0.10  -0.04  -0.11     0.00   0.00   0.00
     5   1    -0.15  -0.05   0.00    -0.18  -0.10  -0.24     0.00   0.00   0.00
     6   1    -0.25  -0.04  -0.07     0.27   0.01   0.03     0.01   0.00   0.00
     7   6     0.01   0.06   0.01     0.00   0.02   0.01     0.00   0.00   0.00
     8   1     0.05  -0.11   0.02     0.07   0.00  -0.08     0.00   0.00   0.00
     9   1     0.05   0.12   0.04     0.03  -0.22  -0.07     0.00  -0.01   0.00
    10   1     0.10   0.13   0.08     0.11   0.24  -0.09     0.00   0.00   0.00
    11   6    -0.03  -0.06   0.00     0.08  -0.05   0.01     0.00   0.00   0.00
    12   8    -0.04   0.03  -0.05     0.08   0.03  -0.13     0.00   0.00   0.00
    13   7     0.27  -0.07   0.00    -0.05  -0.04  -0.10     0.00   0.02  -0.01
    14   1     0.45  -0.23  -0.07    -0.08   0.20   0.12     0.05  -0.06  -0.06
    15   1     0.31  -0.15   0.14     0.14   0.07  -0.33    -0.06  -0.01   0.06
    16  29    -0.04   0.00   0.02     0.00   0.01   0.00    -0.01   0.01   0.00
    17   1     0.01   0.01  -0.01     0.00   0.00   0.01    -0.07  -0.05  -0.01
    18   1    -0.01   0.00   0.01    -0.01   0.00   0.00     0.03   0.05   0.01
    19   1     0.00  -0.01   0.01    -0.01   0.01   0.01     0.08  -0.02  -0.03
    20   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.01   0.01
    21   6     0.01   0.01  -0.01     0.00   0.00   0.00    -0.08  -0.06   0.01
    22   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.09  -0.09
    23   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.05  -0.02
    25   8    -0.01   0.00   0.00     0.00   0.01   0.01     0.01   0.04  -0.02
    26   6     0.01  -0.01   0.00     0.00  -0.01  -0.01    -0.02  -0.01   0.02
    27   1     0.01  -0.02   0.00     0.00   0.00   0.00    -0.05   0.11   0.04
    28   7     0.04  -0.02  -0.02     0.00  -0.01  -0.01     0.06  -0.06   0.04
    29   6    -0.01  -0.01   0.01     0.01   0.00   0.00     0.01   0.05  -0.05
    30   8    -0.01   0.03   0.02     0.01   0.01   0.00     0.02  -0.02  -0.01
    31   1    -0.04   0.03  -0.06    -0.02   0.00   0.00     0.11  -0.37   0.60
    32   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.10  -0.04   0.09
    33  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.17   0.10  -0.03    -0.10   0.03   0.18     0.00  -0.01   0.00
    35   1     0.02  -0.03   0.24    -0.18   0.01  -0.01     0.00   0.00   0.01
    36   8     0.05   0.01  -0.06     0.05  -0.05   0.07     0.00  -0.01   0.00
    37   1     0.21   0.30   0.11     0.01   0.49   0.18    -0.01   0.09   0.02
    38   1     0.02  -0.01  -0.01     0.00  -0.01  -0.01    -0.04   0.06   0.09
    39   1     0.06  -0.02  -0.07     0.00  -0.01   0.00     0.31  -0.03  -0.36
    40   1     0.01   0.02  -0.01     0.01  -0.03  -0.02    -0.20   0.28   0.08
                     37                     38                     39
                      A                      A                      A
 Frequencies --    640.9792               655.2033               682.3531
 Red. masses --      1.4265                 2.0817                 1.8955
 Frc consts  --      0.3453                 0.5265                 0.5200
 IR Inten    --     72.1833                60.9630               113.6620
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.09   0.03     0.01   0.02  -0.01     0.02   0.02   0.00
     2   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6    -0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     4   1     0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
     5   1    -0.02  -0.02   0.00     0.00   0.00   0.00     0.01   0.01   0.01
     6   1    -0.03  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.00   0.00
     7   6     0.00   0.04   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     8   1    -0.01   0.04   0.02     0.00  -0.01   0.00     0.00  -0.02   0.00
     9   1     0.00   0.07   0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    10   1    -0.01   0.00   0.02     0.01   0.01   0.00     0.00  -0.01   0.00
    11   6    -0.01  -0.02   0.02     0.00   0.01   0.00     0.00   0.03   0.00
    12   8    -0.01   0.04  -0.06     0.00  -0.01   0.01     0.00  -0.02   0.01
    13   7     0.00  -0.07   0.02     0.02  -0.01  -0.01     0.00  -0.03   0.02
    14   1    -0.10   0.22   0.26    -0.01   0.00  -0.01    -0.10   0.08   0.08
    15   1     0.21   0.06  -0.27     0.05  -0.01  -0.01     0.12   0.00  -0.07
    16  29     0.00   0.01   0.00    -0.01   0.00   0.01     0.00  -0.01   0.00
    17   1    -0.02  -0.01  -0.01    -0.06  -0.08  -0.09     0.04   0.06  -0.04
    18   1     0.01   0.01   0.00     0.09   0.07  -0.02    -0.04  -0.03   0.02
    19   1     0.03  -0.01  -0.01     0.22  -0.09  -0.10    -0.04   0.00   0.03
    20   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.02  -0.01   0.00
    21   6    -0.02  -0.02   0.00    -0.12  -0.11   0.00     0.04   0.04  -0.01
    22   1     0.00   0.03  -0.03    -0.02   0.18  -0.18    -0.01   0.01  -0.02
    23   6     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.01   0.03  -0.04
    24   1     0.01   0.02  -0.01     0.08   0.06  -0.01    -0.02   0.03  -0.05
    25   8     0.00   0.01  -0.01     0.05   0.00  -0.01    -0.06   0.01  -0.09
    26   6     0.00   0.00   0.01    -0.02   0.04   0.08     0.08  -0.08   0.06
    27   1    -0.01   0.03   0.01    -0.08   0.22   0.08     0.06  -0.10  -0.02
    28   7     0.02   0.01  -0.01     0.07   0.14  -0.08    -0.03   0.06  -0.02
    29   6     0.00   0.00   0.00    -0.02   0.03   0.02     0.01  -0.10   0.08
    30   8     0.00   0.00   0.00    -0.02  -0.09  -0.05    -0.02   0.10   0.00
    31   1     0.03  -0.06   0.11     0.18   0.10   0.02     0.01  -0.50   0.60
    32   1     0.03  -0.01   0.03     0.17  -0.05   0.17    -0.03   0.03  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03   0.05   0.00     0.00  -0.01   0.00     0.00  -0.01  -0.01
    35   1    -0.06  -0.07   0.03     0.02   0.02  -0.02     0.02   0.03  -0.04
    36   8     0.04   0.07   0.01    -0.01  -0.01  -0.01    -0.01  -0.01  -0.02
    37   1     0.12  -0.80  -0.15    -0.03   0.15   0.03    -0.03   0.14   0.01
    38   1     0.00   0.00   0.02    -0.04   0.05   0.11     0.13  -0.16  -0.03
    39   1     0.01   0.00  -0.01    -0.18   0.12   0.35    -0.30   0.00   0.18
    40   1     0.05   0.02  -0.01     0.57  -0.14  -0.13     0.20  -0.07  -0.04
                     40                     41                     42
                      A                      A                      A
 Frequencies --    703.9126               763.5166               770.2831
 Red. masses --      1.7454                 3.5606                 3.9336
 Frc consts  --      0.5096                 1.2229                 1.3751
 IR Inten    --    199.4773               114.4134                73.8248
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.06   0.00    -0.04   0.04   0.03     0.01   0.00   0.00
     2   6    -0.02   0.01   0.03     0.07  -0.02  -0.10    -0.01   0.00   0.01
     3   6     0.01   0.00   0.01     0.06   0.01   0.01    -0.01   0.00   0.00
     4   1     0.05  -0.01  -0.01     0.01   0.02   0.09    -0.01   0.00  -0.01
     5   1    -0.04  -0.03  -0.05     0.18   0.05   0.19    -0.02  -0.01  -0.02
     6   1     0.07   0.00   0.01    -0.14   0.01  -0.01     0.01   0.00   0.00
     7   6     0.00   0.02   0.01     0.00  -0.06  -0.02     0.00   0.01   0.00
     8   1     0.01   0.04  -0.01    -0.05  -0.04   0.06     0.01   0.01  -0.01
     9   1    -0.01  -0.01  -0.01    -0.02   0.13   0.04     0.00  -0.01  -0.01
    10   1     0.00   0.03  -0.01    -0.08  -0.23   0.06     0.01   0.03  -0.01
    11   6     0.01  -0.11   0.00    -0.10   0.13   0.22     0.01  -0.01  -0.03
    12   8     0.01   0.05  -0.02    -0.15  -0.01  -0.15     0.02   0.00   0.02
    13   7     0.00   0.14  -0.07    -0.04   0.02  -0.10     0.01  -0.01   0.01
    14   1     0.38  -0.34  -0.36     0.04  -0.03  -0.11    -0.01   0.02   0.03
    15   1    -0.48  -0.03   0.31    -0.04  -0.01  -0.06     0.03   0.00  -0.02
    16  29     0.00  -0.02   0.00     0.00   0.00   0.01     0.00   0.01   0.00
    17   1     0.01   0.01  -0.01     0.01   0.01   0.00     0.08   0.06   0.02
    18   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.03  -0.10  -0.05
    19   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.05   0.00   0.02
    20   6     0.01  -0.01   0.00     0.01  -0.01   0.00     0.07  -0.05  -0.03
    21   6     0.01   0.01   0.00     0.01   0.01   0.00     0.08   0.08   0.00
    22   1     0.00   0.01  -0.01     0.00  -0.01   0.01    -0.01  -0.09   0.08
    23   6     0.00   0.01  -0.01     0.00   0.01  -0.01    -0.01   0.05  -0.05
    24   1    -0.01   0.01  -0.01    -0.01   0.00   0.00    -0.09  -0.02  -0.04
    25   8    -0.01   0.00  -0.02     0.02   0.02   0.00     0.13   0.15   0.01
    26   6     0.01  -0.01   0.02    -0.01   0.00   0.01    -0.08   0.00   0.05
    27   1     0.01  -0.02   0.00     0.01  -0.02  -0.01     0.11  -0.17  -0.09
    28   7    -0.01   0.03  -0.02     0.00  -0.01  -0.01    -0.06  -0.14  -0.06
    29   6     0.00  -0.03   0.03    -0.01   0.00   0.03    -0.07   0.04   0.25
    30   8    -0.01   0.02  -0.01    -0.01  -0.01  -0.01    -0.11  -0.15  -0.13
    31   1     0.02  -0.09   0.12     0.07   0.03   0.05     0.56   0.29   0.36
    32   1     0.00   0.01  -0.01    -0.02   0.01  -0.02    -0.16   0.09  -0.19
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.03     0.02   0.02  -0.10     0.00   0.00   0.01
    35   1    -0.06  -0.08   0.13     0.00   0.05  -0.13     0.01   0.00   0.01
    36   8     0.03   0.04   0.05     0.15  -0.08   0.09    -0.02   0.01  -0.01
    37   1     0.04  -0.34  -0.03     0.59   0.13   0.42    -0.08  -0.01  -0.05
    38   1     0.03  -0.04  -0.01     0.00  -0.02  -0.01    -0.05  -0.12  -0.05
    39   1    -0.11   0.02   0.11     0.00  -0.01   0.00     0.06  -0.11  -0.11
    40   1     0.12  -0.06  -0.03     0.01  -0.02  -0.02    -0.09  -0.09  -0.06
                     43                     44                     45
                      A                      A                      A
 Frequencies --    854.9791               860.0317               924.2875
 Red. masses --      3.1090                 3.0591                 2.5056
 Frc consts  --      1.3390                 1.3331                 1.2612
 IR Inten    --      6.8025                 9.1700                 1.9983
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.22  -0.04     0.00   0.01   0.00     0.15   0.12  -0.09
     2   6     0.01  -0.09   0.08     0.00   0.00   0.00     0.05  -0.07   0.06
     3   6    -0.10  -0.04  -0.03     0.00   0.00   0.00    -0.10  -0.06  -0.05
     4   1    -0.15  -0.03  -0.17     0.01   0.00   0.01    -0.28  -0.02  -0.19
     5   1    -0.15  -0.02  -0.16     0.00   0.00   0.00    -0.04   0.06  -0.09
     6   1     0.08   0.01   0.00     0.00   0.00   0.00     0.03   0.05  -0.01
     7   6     0.07   0.20   0.02     0.00  -0.01   0.00     0.04   0.10   0.05
     8   1     0.03   0.45  -0.01     0.00  -0.02   0.00     0.10   0.32  -0.13
     9   1    -0.04   0.18  -0.01     0.00  -0.01   0.00    -0.03  -0.24  -0.08
    10   1    -0.04   0.08  -0.03     0.00   0.00   0.00     0.04   0.25  -0.14
    11   6     0.00   0.23   0.05     0.00  -0.01   0.00    -0.06  -0.16   0.01
    12   8     0.00  -0.06   0.00     0.00   0.00   0.00    -0.09   0.03   0.00
    13   7     0.01   0.03   0.02     0.00   0.00   0.00    -0.02  -0.01   0.00
    14   1     0.17  -0.01   0.06    -0.01   0.00  -0.01    -0.39   0.06  -0.11
    15   1    -0.35   0.11  -0.05     0.01   0.00   0.00     0.02  -0.04   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.11   0.08     0.00   0.01  -0.03
    18   1     0.00  -0.01   0.00     0.06  -0.20  -0.11    -0.03   0.02   0.02
    19   1     0.00   0.00   0.00    -0.14   0.06   0.04    -0.01   0.01   0.02
    20   6     0.00   0.00   0.00     0.08  -0.05  -0.02    -0.01   0.01   0.00
    21   6     0.00   0.00   0.00     0.06   0.03   0.10     0.00   0.00  -0.01
    22   1     0.00   0.00   0.00    -0.03   0.07  -0.14    -0.01   0.02  -0.01
    23   6     0.00   0.00  -0.01    -0.10   0.12  -0.13     0.01  -0.01   0.01
    24   1    -0.01   0.01  -0.01    -0.14   0.20  -0.32     0.02  -0.01   0.03
    25   8     0.00   0.00   0.00     0.01  -0.02   0.05     0.00   0.00   0.00
    26   6     0.00   0.00   0.01     0.01  -0.12   0.18     0.02  -0.01   0.00
    27   1     0.00  -0.01  -0.01     0.09  -0.20  -0.13     0.01  -0.01   0.00
    28   7     0.00   0.00   0.00    -0.04  -0.03  -0.03     0.00   0.00   0.00
    29   6     0.00   0.00  -0.01    -0.02   0.12  -0.21    -0.01   0.01  -0.01
    30   8     0.00   0.00   0.00     0.03  -0.03   0.05    -0.01   0.00   0.00
    31   1    -0.01   0.00   0.00    -0.05   0.02  -0.08     0.02   0.02   0.01
    32   1     0.00   0.00  -0.01    -0.03   0.03  -0.13     0.01   0.00   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.01   0.10     0.00   0.00   0.00     0.20  -0.34   0.01
    35   1     0.31  -0.28  -0.30    -0.01   0.01   0.01     0.13   0.11  -0.07
    36   8    -0.01  -0.05  -0.03     0.00   0.00   0.00     0.04   0.01   0.06
    37   1    -0.02   0.09   0.00     0.00   0.00   0.00     0.24  -0.06   0.16
    38   1    -0.01   0.00   0.02    -0.30  -0.07   0.45     0.02  -0.01   0.00
    39   1    -0.01   0.00   0.00    -0.24  -0.11  -0.06    -0.04  -0.02  -0.01
    40   1     0.01   0.00   0.00     0.22   0.10  -0.02    -0.01   0.01   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    928.6206               972.2645               973.1896
 Red. masses --      2.6449                 1.1750                 1.1910
 Frc consts  --      1.3438                 0.6544                 0.6646
 IR Inten    --     10.5503                 1.9344                 1.2943
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.01     0.03   0.01  -0.03     0.00   0.00   0.00
     2   6    -0.01   0.01  -0.01    -0.03  -0.01  -0.01     0.00   0.00   0.00
     3   6     0.01   0.01   0.01    -0.01  -0.04   0.06     0.00   0.00   0.00
     4   1     0.03   0.00   0.02    -0.21   0.00  -0.30     0.00   0.00   0.00
     5   1     0.00  -0.01   0.01    -0.02   0.12  -0.17     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.41   0.18   0.16     0.00   0.00   0.00
     7   6     0.00  -0.01  -0.01    -0.03   0.01  -0.07     0.00   0.00   0.00
     8   1    -0.01  -0.04   0.02    -0.07  -0.39   0.15     0.00   0.00   0.00
     9   1     0.00   0.03   0.01     0.17   0.40   0.10     0.00   0.00   0.00
    10   1     0.00  -0.03   0.02     0.08  -0.01   0.18     0.00   0.00   0.00
    11   6     0.01   0.02   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    12   8     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    14   1     0.05  -0.01   0.01    -0.07   0.01  -0.02     0.00   0.00   0.00
    15   1    -0.01   0.00   0.00     0.02  -0.01   0.03     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.12  -0.24     0.00   0.00   0.00     0.24  -0.26   0.06
    18   1    -0.30   0.20   0.21     0.00   0.00   0.00    -0.16   0.33   0.25
    19   1    -0.14   0.06   0.15     0.00   0.00   0.00     0.33  -0.30  -0.04
    20   6    -0.08   0.13   0.01     0.00   0.00   0.00    -0.04  -0.01  -0.07
    21   6     0.04  -0.02  -0.13     0.00   0.00   0.00    -0.02   0.02  -0.01
    22   1    -0.06   0.15  -0.09     0.00   0.00   0.00     0.23  -0.33   0.22
    23   6     0.05  -0.10   0.04     0.00   0.00   0.00     0.01   0.05   0.06
    24   1     0.21  -0.10   0.30     0.00   0.00   0.00    -0.20   0.08  -0.34
    25   8     0.03   0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.01
    26   6     0.18  -0.11   0.03     0.00   0.00   0.00     0.03  -0.02   0.01
    27   1     0.08  -0.13   0.02     0.00   0.00   0.00     0.13   0.01   0.15
    28   7    -0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.08   0.10  -0.08     0.00   0.00   0.00    -0.01   0.02  -0.02
    30   8    -0.09  -0.04   0.03     0.00   0.00   0.00    -0.01  -0.01   0.01
    31   1     0.22   0.19   0.07     0.00   0.00   0.00     0.02   0.02   0.01
    32   1     0.09   0.02   0.18     0.00   0.00   0.00     0.00  -0.17  -0.12
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02   0.04   0.00     0.25   0.25   0.12     0.00   0.00   0.00
    35   1    -0.01  -0.02   0.01     0.08  -0.01  -0.03     0.00   0.00   0.00
    36   8     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    37   1    -0.03   0.01  -0.02     0.03  -0.01   0.02     0.00   0.00   0.00
    38   1     0.16  -0.09   0.05     0.00   0.00   0.00     0.03  -0.02   0.01
    39   1    -0.38  -0.15  -0.06     0.00   0.00   0.00    -0.06  -0.02  -0.01
    40   1    -0.03   0.06  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1004.3578              1007.4791              1013.7138
 Red. masses --      1.5505                 1.4711                 2.0584
 Frc consts  --      0.9215                 0.8798                 1.2463
 IR Inten    --      2.9456                 2.4489                 3.0101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.02  -0.01   0.04    -0.09   0.08   0.14
     2   6     0.00  -0.01   0.00    -0.04  -0.08  -0.03     0.12  -0.05   0.04
     3   6     0.00  -0.01   0.00     0.10  -0.07  -0.01    -0.07  -0.09  -0.06
     4   1    -0.03   0.00  -0.01    -0.32   0.03  -0.02    -0.42  -0.01  -0.24
     5   1     0.02   0.01   0.02     0.46   0.20   0.36     0.12   0.13   0.04
     6   1    -0.01   0.01   0.00    -0.15   0.15   0.04    -0.05   0.12   0.01
     7   6     0.00   0.01   0.00    -0.05   0.10   0.01     0.09   0.00  -0.02
     8   1     0.00   0.00   0.00     0.08  -0.19  -0.07    -0.05   0.32   0.07
     9   1     0.00   0.01   0.00     0.15  -0.04  -0.01    -0.11   0.19   0.02
    10   1     0.00   0.01   0.00     0.19   0.47  -0.01    -0.17  -0.41   0.03
    11   6     0.00   0.00   0.00     0.01   0.01   0.00     0.03   0.00  -0.02
    12   8     0.00   0.00   0.00     0.02   0.00   0.00     0.05   0.01  -0.01
    13   7     0.00   0.00   0.00    -0.02   0.00  -0.02    -0.07   0.00  -0.06
    14   1     0.01   0.00   0.00     0.07  -0.01   0.01     0.11  -0.06  -0.04
    15   1     0.01   0.00   0.00     0.01   0.00  -0.03     0.19  -0.05  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.28   0.17   0.08     0.01  -0.01   0.00     0.01  -0.04   0.03
    18   1    -0.09  -0.13   0.00     0.01   0.00   0.00     0.04  -0.02  -0.02
    19   1    -0.14  -0.01   0.11     0.01   0.00  -0.01     0.00   0.01  -0.02
    20   6     0.11  -0.03  -0.06     0.00   0.00   0.00    -0.01   0.00   0.01
    21   6    -0.09   0.05   0.03     0.00   0.00   0.00     0.00  -0.01   0.01
    22   1     0.13   0.03  -0.13    -0.01   0.00   0.01    -0.01  -0.01   0.02
    23   6    -0.06  -0.03   0.09     0.00   0.00   0.00     0.00   0.01  -0.01
    24   1     0.01   0.22  -0.26     0.00  -0.01   0.01    -0.02  -0.01   0.00
    25   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.03  -0.01  -0.08     0.00   0.00   0.00     0.01  -0.01  -0.01
    27   1     0.24  -0.39  -0.19    -0.01   0.02   0.01    -0.04   0.05   0.01
    28   7     0.03   0.03   0.02     0.00   0.00   0.00     0.01   0.01   0.00
    29   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.02   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.05   0.05   0.02     0.00   0.00   0.00     0.02   0.01   0.01
    32   1     0.34  -0.31   0.34    -0.02   0.01  -0.02    -0.03   0.02  -0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00   0.00    -0.20  -0.17  -0.08     0.09   0.13   0.09
    35   1    -0.01   0.00   0.01    -0.04  -0.01   0.06    -0.22   0.11   0.27
    36   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.01   0.01  -0.03
    37   1    -0.01   0.00  -0.01    -0.04   0.01  -0.03    -0.13   0.03  -0.09
    38   1     0.08  -0.03  -0.13     0.00   0.00   0.00     0.02  -0.02  -0.02
    39   1    -0.01   0.02   0.05     0.00   0.00   0.00    -0.03   0.00   0.01
    40   1    -0.12  -0.03   0.02     0.00   0.00   0.00    -0.03   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1021.5933              1078.2316              1108.5336
 Red. masses --      2.0864                 2.0620                 2.5664
 Frc consts  --      1.2829                 1.4124                 1.8581
 IR Inten    --     24.2179                51.3444                83.1927
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01  -0.02     0.00   0.00   0.00     0.23  -0.04   0.17
     2   6    -0.01   0.01   0.00     0.00   0.00   0.00    -0.05  -0.01   0.06
     3   6     0.01   0.01   0.01     0.00   0.00   0.00     0.01   0.05  -0.02
     4   1     0.06   0.00   0.03     0.00   0.00   0.00     0.16   0.02   0.18
     5   1    -0.03  -0.02  -0.02     0.00   0.00   0.00    -0.04  -0.08   0.07
     6   1     0.01  -0.02   0.00     0.00   0.00   0.00    -0.17  -0.09  -0.08
     7   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.04
     8   1     0.00  -0.03  -0.01     0.00   0.00   0.00    -0.05  -0.07   0.07
     9   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.02   0.18   0.03
    10   1     0.02   0.04   0.00     0.00   0.00   0.00     0.00  -0.08   0.09
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
    12   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.01   0.00   0.01     0.00   0.00   0.00    -0.14   0.00  -0.14
    14   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.23  -0.03  -0.22
    15   1    -0.02   0.00   0.01     0.00   0.00   0.00     0.07  -0.07  -0.06
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.08  -0.22   0.30     0.24   0.17  -0.30     0.01   0.00   0.00
    18   1     0.26  -0.19  -0.20     0.28  -0.06  -0.14    -0.01   0.01   0.01
    19   1    -0.03   0.11  -0.08     0.19  -0.03  -0.19     0.00   0.00   0.00
    20   6    -0.01  -0.04   0.08    -0.03  -0.09   0.04     0.00   0.00   0.00
    21   6    -0.02  -0.07   0.08     0.02   0.05   0.04     0.00   0.00   0.00
    22   1     0.00  -0.09   0.08     0.04   0.10  -0.18     0.00   0.00  -0.01
    23   6    -0.02   0.07  -0.05    -0.07  -0.02   0.03     0.00   0.00   0.00
    24   1    -0.14   0.02  -0.14     0.04   0.17  -0.15     0.00   0.00   0.00
    25   8     0.02   0.03   0.02    -0.01  -0.02  -0.01     0.00   0.00   0.00
    26   6     0.13  -0.09  -0.14     0.16   0.14   0.03     0.00   0.00   0.00
    27   1    -0.25   0.27   0.04    -0.22   0.36   0.14     0.00   0.00   0.00
    28   7     0.07   0.06   0.04    -0.11  -0.10  -0.06     0.00   0.00   0.00
    29   6    -0.04   0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.07  -0.01   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    31   1     0.16   0.14   0.06     0.04   0.01   0.00    -0.01   0.00   0.00
    32   1    -0.13   0.05  -0.20     0.23  -0.16   0.27     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.32   0.26   0.08
    35   1     0.04  -0.02  -0.03     0.00   0.00   0.00     0.58  -0.17   0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02  -0.04
    37   1     0.02   0.00   0.01     0.00   0.00   0.00     0.07   0.00   0.02
    38   1     0.26  -0.13  -0.28     0.18   0.11  -0.01    -0.02  -0.01   0.01
    39   1    -0.22  -0.03   0.07    -0.04  -0.08  -0.07     0.01   0.00   0.01
    40   1    -0.26  -0.01   0.05    -0.15  -0.14  -0.07    -0.01  -0.01   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1138.3642              1155.0841              1166.6270
 Red. masses --      1.5829                 2.0801                 1.4512
 Frc consts  --      1.2085                 1.6351                 1.1637
 IR Inten    --     21.7044                17.6511               210.8924
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.10  -0.07   0.06     0.00   0.00   0.05
     2   6     0.00   0.00   0.00     0.16   0.13   0.02     0.02  -0.06  -0.11
     3   6     0.00   0.00   0.00    -0.07  -0.03  -0.05    -0.02   0.04   0.07
     4   1     0.01   0.00   0.00    -0.16  -0.01  -0.11     0.19  -0.01  -0.06
     5   1    -0.01   0.00  -0.01    -0.06   0.02  -0.08    -0.23  -0.05  -0.22
     6   1     0.01   0.00   0.00    -0.10   0.01  -0.05     0.29  -0.05   0.07
     7   6     0.00   0.00   0.00    -0.11  -0.07   0.05    -0.02   0.04   0.03
     8   1     0.00   0.00   0.00     0.06  -0.33  -0.09     0.06   0.02  -0.09
     9   1     0.00  -0.01   0.00     0.12  -0.34  -0.01     0.01  -0.13  -0.03
    10   1     0.00   0.01   0.00     0.14   0.33  -0.02     0.03   0.19  -0.09
    11   6     0.00   0.00   0.00     0.01   0.05   0.03     0.01   0.01   0.02
    12   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.01   0.00   0.00
    13   7     0.00   0.00   0.00    -0.04   0.00  -0.03    -0.10   0.01  -0.01
    14   1     0.02  -0.01   0.00     0.12   0.03   0.07     0.41  -0.18   0.02
    15   1     0.02   0.00   0.00    -0.31   0.09  -0.16     0.51  -0.06  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.31  -0.09  -0.10     0.00   0.00   0.00    -0.01   0.01   0.00
    18   1    -0.13   0.17   0.13     0.00   0.00   0.00     0.01   0.00   0.00
    19   1    -0.01  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.05   0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.14  -0.07   0.04     0.00   0.00   0.00     0.00   0.01   0.00
    22   1    -0.03   0.17  -0.26     0.00   0.00   0.00     0.00  -0.01   0.01
    23   6    -0.10   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.04   0.17  -0.14     0.00   0.00   0.00     0.00  -0.01   0.01
    25   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01  -0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04   0.03   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.05   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.15  -0.09   0.18     0.00   0.00   0.00    -0.01   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.02  -0.01     0.35   0.15   0.06     0.22  -0.30  -0.14
    35   1     0.00   0.00   0.00    -0.37   0.11   0.12     0.08  -0.04   0.14
    36   8     0.00   0.00   0.00    -0.03   0.00  -0.03    -0.02   0.00  -0.02
    37   1     0.00   0.00   0.00     0.06  -0.01   0.02     0.02   0.00   0.00
    38   1    -0.48  -0.27   0.14     0.00   0.00   0.00     0.01   0.01   0.00
    39   1     0.10   0.09   0.18     0.01   0.01   0.00    -0.01  -0.01   0.00
    40   1    -0.38  -0.20   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1186.4374              1218.3741              1234.2540
 Red. masses --      1.4939                 1.8690                 1.4187
 Frc consts  --      1.2390                 1.6346                 1.2734
 IR Inten    --    264.1637                56.4166                73.6650
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02  -0.08
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.10
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.07
     4   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.05   0.02   0.10
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.03   0.12
     6   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.26  -0.03  -0.10
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.04
     8   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.05  -0.10   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.12   0.02
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.05   0.09
    11   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.03
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.01   0.05
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.64  -0.17   0.19
    15   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.29   0.06  -0.13
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.24  -0.16    -0.02   0.26  -0.07     0.00   0.00   0.00
    18   1     0.10   0.03  -0.03     0.14   0.08  -0.02     0.00   0.00   0.00
    19   1     0.17  -0.11  -0.11     0.28  -0.16  -0.19     0.00   0.00   0.00
    20   6    -0.01  -0.07  -0.02    -0.05  -0.08  -0.02     0.00   0.00   0.00
    21   6    -0.03   0.11   0.00     0.02   0.15   0.02     0.00   0.00   0.00
    22   1    -0.03   0.01   0.03    -0.06   0.09  -0.07     0.00   0.00   0.00
    23   6     0.03  -0.03   0.01     0.01  -0.05   0.00     0.00   0.00   0.00
    24   1     0.07  -0.05   0.13     0.12  -0.02   0.12     0.00   0.00   0.00
    25   8     0.02   0.01   0.01     0.04   0.05   0.03     0.00   0.00   0.00
    26   6    -0.08  -0.02   0.02    -0.03  -0.14  -0.04     0.00   0.00   0.00
    27   1    -0.03   0.12   0.08    -0.07   0.16   0.13     0.00   0.00   0.00
    28   7     0.12   0.01  -0.01    -0.04   0.05   0.05     0.00   0.00   0.00
    29   6     0.00  -0.01  -0.01    -0.01  -0.01  -0.06     0.00   0.00   0.00
    30   8     0.01  -0.01   0.00    -0.04  -0.01   0.01     0.00   0.00   0.00
    31   1    -0.11  -0.08  -0.03    -0.09  -0.05  -0.01     0.01   0.01   0.00
    32   1    -0.01   0.07   0.03     0.03   0.05   0.11     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.01   0.01     0.00   0.00   0.00     0.07   0.09   0.13
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.06  -0.42
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    37   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.06  -0.01   0.05
    38   1    -0.12   0.03   0.08    -0.03  -0.35  -0.18     0.00   0.00   0.00
    39   1    -0.63  -0.22   0.10     0.50   0.22   0.00     0.01   0.00   0.00
    40   1    -0.49   0.07   0.04     0.32  -0.05   0.02     0.00  -0.01   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1242.4942              1243.8985              1260.0156
 Red. masses --      1.8776                 1.7817                 1.7310
 Frc consts  --      1.7078                 1.6243                 1.6192
 IR Inten    --     81.2086               142.0253                26.6981
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.03   0.02     0.02  -0.05  -0.04
     2   6     0.00   0.00   0.00    -0.09   0.05  -0.06    -0.06   0.15  -0.06
     3   6     0.00   0.00   0.00     0.02  -0.04   0.05     0.02  -0.08   0.02
     4   1     0.00   0.00   0.00    -0.09  -0.01  -0.10    -0.25  -0.02  -0.15
     5   1     0.00   0.00   0.00     0.08   0.10  -0.02     0.18   0.17   0.02
     6   1     0.01   0.00   0.00     0.19   0.12   0.12     0.08   0.19   0.11
     7   6     0.00   0.00   0.00     0.05  -0.02   0.03     0.03  -0.05   0.09
     8   1     0.00   0.00   0.00     0.01   0.22  -0.01     0.07   0.18  -0.08
     9   1     0.00   0.00   0.00    -0.13  -0.08  -0.02    -0.19  -0.35  -0.05
    10   1     0.00   0.00   0.00    -0.09  -0.14  -0.07    -0.11  -0.06  -0.16
    11   6     0.00   0.00   0.00     0.02  -0.06   0.08    -0.01   0.02  -0.04
    12   8     0.00   0.00   0.00     0.06   0.00   0.01    -0.04   0.00   0.00
    13   7     0.00   0.00   0.00     0.00  -0.02   0.00    -0.03   0.02   0.01
    14   1    -0.02   0.01   0.00     0.26   0.02   0.16     0.04  -0.08  -0.06
    15   1    -0.01   0.00   0.00    -0.30   0.11  -0.20     0.30  -0.06   0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.15   0.04   0.22     0.00   0.00   0.00     0.00   0.02  -0.04
    18   1    -0.13   0.16   0.12     0.00   0.00   0.00     0.01  -0.02  -0.01
    19   1     0.17  -0.25   0.04     0.00   0.00   0.00    -0.01   0.02  -0.01
    20   6    -0.01  -0.01  -0.10     0.00   0.00   0.00     0.00   0.00   0.01
    21   6    -0.07   0.02   0.15     0.00   0.00   0.00     0.00   0.00  -0.01
    22   1    -0.23   0.14   0.00     0.00   0.00   0.00     0.02  -0.02   0.02
    23   6     0.05  -0.04  -0.08     0.00   0.00   0.00     0.00   0.01   0.01
    24   1     0.09  -0.16   0.24     0.00   0.00   0.00    -0.01   0.00  -0.01
    25   8    -0.08  -0.06  -0.02     0.00   0.00   0.00    -0.01  -0.01   0.00
    26   6     0.08   0.04   0.03     0.00   0.00   0.00     0.00  -0.01   0.01
    27   1     0.20  -0.13   0.06     0.00   0.00   0.00    -0.01   0.01  -0.01
    28   7    -0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.05   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    30   8     0.05   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    31   1     0.32   0.23   0.10    -0.01   0.00   0.00     0.03   0.03   0.01
    32   1    -0.14   0.26  -0.06     0.00   0.00   0.00     0.00  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.16   0.01  -0.09    -0.07   0.41   0.01
    35   1     0.00   0.00   0.01    -0.07   0.14  -0.35     0.32  -0.17   0.00
    36   8     0.00   0.00   0.00    -0.12   0.02  -0.07     0.06  -0.01   0.03
    37   1     0.00   0.00   0.00     0.49  -0.07   0.29    -0.22   0.03  -0.13
    38   1     0.01  -0.17  -0.05     0.00   0.00   0.00    -0.02  -0.04   0.00
    39   1     0.16   0.08   0.09    -0.01   0.00   0.00     0.03   0.02   0.01
    40   1    -0.30  -0.23  -0.05    -0.01   0.00   0.00    -0.02  -0.02   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1261.9695              1282.3302              1284.2877
 Red. masses --      1.5084                 1.6150                 1.6482
 Frc consts  --      1.4154                 1.5647                 1.6017
 IR Inten    --     40.2008               149.7433                55.4680
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.07  -0.04  -0.06     0.06   0.03   0.05
     2   6    -0.01   0.01   0.00     0.02   0.02   0.03    -0.02  -0.02  -0.02
     3   6     0.00  -0.01   0.00     0.01   0.00  -0.04     0.00   0.00   0.03
     4   1    -0.02   0.00  -0.01    -0.04   0.01   0.03     0.03  -0.01  -0.02
     5   1     0.02   0.02   0.00     0.04   0.00   0.04    -0.04   0.00  -0.03
     6   1     0.01   0.02   0.01    -0.12   0.00  -0.05     0.09   0.00   0.04
     7   6     0.00   0.00   0.01    -0.01   0.00   0.01     0.01   0.00  -0.01
     8   1     0.01   0.02  -0.01     0.01  -0.07   0.00    -0.01   0.06   0.00
     9   1    -0.02  -0.03   0.00     0.00  -0.06  -0.01     0.00   0.05   0.01
    10   1    -0.01  -0.01  -0.01     0.00   0.03   0.00     0.00  -0.02   0.00
    11   6     0.00   0.00   0.00     0.01   0.01   0.05    -0.01   0.00  -0.03
    12   8    -0.01   0.00   0.00     0.06   0.00   0.00    -0.05   0.00   0.00
    13   7    -0.01   0.00   0.00     0.01   0.03   0.01    -0.01  -0.03  -0.01
    14   1     0.02  -0.01   0.00    -0.24  -0.03  -0.17     0.18   0.02   0.13
    15   1     0.04   0.00   0.00     0.34  -0.11   0.22    -0.27   0.09  -0.17
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05  -0.19   0.34     0.05  -0.02   0.03     0.06  -0.02   0.04
    18   1    -0.11   0.15   0.10     0.04   0.02  -0.01     0.05   0.03  -0.01
    19   1     0.08  -0.15   0.04     0.03   0.00  -0.04     0.04   0.00  -0.05
    20   6    -0.02   0.01  -0.06    -0.01  -0.01   0.01    -0.02  -0.01   0.01
    21   6     0.05   0.00   0.11     0.05   0.02  -0.01     0.06   0.03  -0.02
    22   1    -0.15   0.21  -0.21     0.02   0.04  -0.08     0.02   0.05  -0.11
    23   6    -0.04  -0.05  -0.06    -0.02  -0.01   0.01    -0.03  -0.02   0.01
    24   1     0.10   0.01   0.07     0.03   0.05  -0.03     0.04   0.07  -0.04
    25   8     0.06   0.04   0.01    -0.07  -0.03  -0.01    -0.09  -0.04  -0.01
    26   6    -0.01   0.04  -0.06    -0.05  -0.03  -0.03    -0.07  -0.04  -0.04
    27   1     0.12  -0.05   0.07    -0.03   0.05   0.03    -0.04   0.06   0.03
    28   7    -0.01  -0.03   0.02     0.01  -0.01   0.03     0.02  -0.01   0.03
    29   6     0.00  -0.05   0.00     0.01   0.02   0.01     0.01   0.03   0.02
    30   8    -0.04  -0.01   0.00     0.05   0.01   0.00     0.07   0.02   0.00
    31   1    -0.25  -0.18  -0.08     0.33   0.25   0.10     0.45   0.35   0.14
    32   1     0.00   0.07   0.09     0.04  -0.04   0.06     0.06  -0.06   0.08
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.04   0.00     0.18   0.07   0.08    -0.14  -0.06  -0.06
    35   1     0.03  -0.02   0.00     0.15  -0.16   0.12    -0.13   0.13  -0.09
    36   8     0.01   0.00   0.00    -0.08   0.01  -0.03     0.06   0.00   0.02
    37   1    -0.02   0.00  -0.01     0.40  -0.07   0.25    -0.29   0.05  -0.19
    38   1     0.26   0.36  -0.05     0.04   0.04  -0.07     0.06   0.04  -0.10
    39   1    -0.27  -0.15  -0.14    -0.13  -0.08  -0.07    -0.18  -0.10  -0.09
    40   1     0.27   0.25   0.04     0.20   0.17   0.04     0.27   0.22   0.05
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1345.2901              1351.1726              1409.3815
 Red. masses --      1.3550                 1.5965                 1.3276
 Frc consts  --      1.4448                 1.7173                 1.5538
 IR Inten    --      0.7793                 1.7963                12.9113
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.12   0.06   0.08     0.01   0.02   0.01
     2   6     0.00   0.00   0.00     0.09  -0.05  -0.04    -0.13  -0.01  -0.02
     3   6     0.00   0.00   0.00    -0.02   0.02  -0.01     0.02   0.01  -0.06
     4   1     0.00   0.00   0.00     0.09  -0.01  -0.01     0.06   0.01   0.21
     5   1     0.00   0.00   0.00    -0.03  -0.01   0.00     0.13  -0.02   0.18
     6   1     0.00   0.00   0.00     0.01  -0.07  -0.03    -0.04   0.04  -0.05
     7   6     0.00   0.00   0.00    -0.04   0.01   0.04     0.03  -0.01   0.01
     8   1     0.00   0.00   0.00     0.08  -0.05  -0.11    -0.02   0.10   0.04
     9   1     0.00   0.00   0.00     0.09  -0.17   0.00    -0.11   0.02   0.00
    10   1     0.00   0.00   0.00     0.02   0.14  -0.02    -0.02   0.00  -0.07
    11   6     0.00   0.00   0.00     0.01  -0.07   0.03     0.01   0.00   0.05
    12   8     0.00   0.00   0.00     0.01   0.01  -0.01    -0.01   0.00  -0.01
    13   7     0.00   0.00   0.00     0.03  -0.02  -0.01     0.00  -0.02  -0.01
    14   1     0.00   0.00   0.00    -0.02   0.08   0.07     0.04   0.02   0.06
    15   1     0.00   0.00   0.00    -0.21   0.02  -0.03    -0.17   0.03  -0.08
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.38  -0.26  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.07   0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.02   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.03   0.07  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.05   0.04  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.10  -0.01   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04  -0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.07  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.11  -0.11  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.02   0.02   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.12   0.39   0.09     0.82  -0.02   0.17
    35   1     0.00   0.00   0.00     0.58  -0.11  -0.50     0.07  -0.03   0.22
    36   8     0.00   0.00   0.00     0.00   0.01  -0.02     0.01   0.00  -0.02
    37   1     0.00   0.00   0.00    -0.12   0.04  -0.08    -0.14   0.03  -0.11
    38   1     0.55  -0.18  -0.53     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.06   0.05   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.21  -0.08  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1414.4141              1419.3317              1419.7319
 Red. masses --      1.4296                 1.3886                 1.5174
 Frc consts  --      1.6850                 1.6481                 1.8021
 IR Inten    --      6.8641                 1.7351                26.1548
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02   0.03
     2   6     0.00   0.00   0.00     0.00   0.02   0.01     0.03   0.14   0.05
     3   6     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01  -0.04   0.00
     4   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.08  -0.02  -0.02
     5   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.03   0.08  -0.05
     6   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.01   0.11   0.04
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.01  -0.05
     8   1     0.00   0.00   0.00    -0.01  -0.03   0.02    -0.07  -0.20   0.13
     9   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00  -0.04  -0.06
    10   1     0.00   0.00   0.00     0.00  -0.03   0.02    -0.03  -0.19   0.13
    11   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.02  -0.04   0.11
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    14   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.06   0.02  -0.02
    15   1     0.00   0.00   0.00     0.00   0.00   0.01     0.01  -0.02   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.44   0.59  -0.24    -0.50  -0.04   0.56     0.07   0.00  -0.08
    18   1    -0.07   0.13   0.08     0.06   0.15   0.06    -0.01  -0.02  -0.01
    19   1    -0.01  -0.09   0.05     0.00   0.03  -0.10     0.00   0.00   0.01
    20   6    -0.04   0.00  -0.04    -0.03  -0.03   0.00     0.01   0.01   0.00
    21   6     0.09  -0.12   0.05     0.10   0.01  -0.09    -0.02   0.00   0.01
    22   1     0.06   0.03  -0.02     0.12  -0.04  -0.09    -0.02   0.01   0.01
    23   6     0.01   0.04   0.03    -0.04  -0.01   0.01     0.01   0.00   0.00
    24   1    -0.13   0.04  -0.18     0.10   0.09   0.03    -0.01  -0.01   0.00
    25   8     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.03   0.04   0.01    -0.02  -0.02   0.08     0.00   0.00  -0.01
    27   1     0.04   0.09   0.14    -0.05   0.11   0.08     0.01  -0.02  -0.01
    28   7     0.01  -0.02   0.01     0.00   0.02  -0.04     0.00   0.00   0.01
    29   6     0.00   0.05   0.01     0.00  -0.02  -0.01     0.00   0.00   0.00
    30   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.11  -0.10  -0.04     0.03   0.02   0.01    -0.01   0.00   0.00
    32   1    -0.09  -0.04  -0.17     0.05  -0.07   0.05    -0.01   0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.10  -0.03     0.02  -0.71  -0.19
    35   1     0.00   0.00   0.00     0.04  -0.01  -0.03     0.29  -0.10  -0.18
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.01  -0.05
    37   1     0.00   0.00   0.00    -0.03   0.01  -0.03    -0.26   0.06  -0.20
    38   1     0.17  -0.20  -0.31     0.20   0.26   0.11    -0.03  -0.04  -0.02
    39   1    -0.06  -0.04  -0.01     0.14   0.10   0.12    -0.02  -0.02  -0.02
    40   1     0.08   0.09   0.02    -0.27  -0.16  -0.05     0.04   0.02   0.01
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1436.6709              1444.5404              1462.1846
 Red. masses --      1.4091                 1.3985                 1.2732
 Frc consts  --      1.7136                 1.7194                 1.6037
 IR Inten    --     52.6512                52.4619                16.4322
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.06   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
     2   6    -0.03  -0.05  -0.01     0.00   0.00   0.00     0.03   0.02   0.02
     3   6     0.01   0.02  -0.01     0.00   0.00   0.00    -0.11  -0.03  -0.06
     4   1    -0.01   0.02   0.03     0.00   0.00   0.00     0.38  -0.12   0.23
     5   1    -0.02  -0.08   0.07     0.00   0.00   0.00     0.27   0.22   0.32
     6   1     0.04  -0.05  -0.02     0.00   0.00   0.00     0.46   0.17   0.07
     7   6     0.01   0.01   0.02     0.00   0.00   0.00    -0.02  -0.08  -0.01
     8   1     0.02   0.01   0.00     0.00   0.00   0.00    -0.05   0.28  -0.08
     9   1    -0.04  -0.03  -0.01     0.00   0.00   0.00     0.07   0.28   0.13
    10   1    -0.02   0.01  -0.04     0.00   0.00   0.00     0.17   0.24  -0.03
    11   6     0.02  -0.04   0.12     0.00   0.00   0.01     0.00   0.00   0.01
    12   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.06   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.22  -0.04  -0.21    -0.02   0.00  -0.01    -0.01  -0.02  -0.03
    15   1     0.33  -0.06   0.18     0.02   0.00   0.01     0.06   0.00   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01   0.02     0.16   0.22  -0.40     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.04  -0.03  -0.02     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.01  -0.05   0.08     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00  -0.04   0.06     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.03   0.05   0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.02   0.01   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.08  -0.01  -0.09     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.01   0.04   0.03     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.04  -0.09  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.06  -0.02   0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.02   0.03  -0.02     0.00   0.00   0.00
    29   6     0.00   0.01   0.00     0.00  -0.10  -0.05     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    31   1    -0.02  -0.02  -0.01     0.20   0.19   0.08     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.06   0.02  -0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.22   0.07     0.00   0.01   0.00    -0.12  -0.04  -0.03
    35   1    -0.50   0.22  -0.50    -0.03   0.01  -0.04     0.01  -0.01  -0.01
    36   8     0.00   0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.26   0.06  -0.20    -0.01   0.00  -0.01    -0.01   0.00  -0.01
    38   1    -0.02  -0.03  -0.01     0.34   0.60   0.17     0.00   0.00   0.00
    39   1    -0.01  -0.01  -0.01     0.17   0.12   0.10     0.00   0.00   0.00
    40   1     0.01   0.01   0.00    -0.17  -0.12  -0.04     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1465.6266              1481.7246              1484.3623
 Red. masses --      1.2653                 1.2419                 1.2479
 Frc consts  --      1.6013                 1.6065                 1.6200
 IR Inten    --      9.1247                 7.7854                 6.8949
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.07   0.00   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.25   0.07  -0.14     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.16  -0.09  -0.25     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.32  -0.04  -0.02     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02  -0.12   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.08   0.43  -0.10     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.01   0.45   0.19     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.24   0.38  -0.13     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.03  -0.01  -0.03     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06   0.07  -0.03     0.00   0.00   0.00     0.04   0.06  -0.08
    18   1     0.24  -0.21  -0.36     0.00   0.00   0.00    -0.17   0.13   0.22
    19   1     0.42  -0.22  -0.05     0.00   0.00   0.00    -0.30   0.08   0.12
    20   6    -0.08   0.08   0.04     0.00   0.00   0.00     0.05  -0.04  -0.04
    21   6     0.03  -0.03   0.01     0.00   0.00   0.00     0.00  -0.01   0.03
    22   1     0.10  -0.27   0.14     0.00   0.00   0.00     0.08  -0.39   0.26
    23   6    -0.04   0.05  -0.05     0.00   0.00   0.00    -0.05   0.06  -0.09
    24   1     0.05  -0.08   0.30     0.00   0.00   0.00     0.08  -0.13   0.45
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    26   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    27   1     0.21  -0.42  -0.02     0.00   0.00   0.00    -0.09   0.30   0.08
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01  -0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.03   0.03   0.01
    32   1     0.23  -0.15   0.12     0.00   0.00   0.00     0.35  -0.15   0.23
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.05  -0.09  -0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.07  -0.02  -0.07     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.05   0.01  -0.04     0.00   0.00   0.00
    38   1     0.04   0.03  -0.02     0.00   0.00   0.00     0.06  -0.01  -0.06
    39   1    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.02
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.04   0.02   0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1519.6025              1523.9407              1528.3873
 Red. masses --      1.9755                 2.2003                 1.2018
 Frc consts  --      2.6877                 3.0108                 1.6540
 IR Inten    --     96.5028               125.9512                33.2819
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.06  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.03  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.12   0.04  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.04  -0.14   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.08  -0.22  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02   0.09  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.17  -0.06   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    10   1     0.03  -0.03   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.06  -0.04   0.20     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.19  -0.05   0.09     0.01   0.00   0.00     0.00   0.00   0.00
    15   1    -0.09   0.06  -0.14    -0.02   0.01  -0.01    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.07   0.04  -0.07     0.01   0.05  -0.05
    18   1     0.00  -0.01   0.00     0.18   0.25   0.07    -0.29  -0.30  -0.02
    19   1     0.00   0.00   0.01    -0.09   0.20  -0.19     0.13  -0.23   0.18
    20   6     0.00   0.00   0.00    -0.01  -0.03   0.01     0.02   0.02  -0.01
    21   6     0.00   0.00   0.00     0.00   0.02   0.01    -0.01   0.00   0.01
    22   1     0.01   0.00   0.00    -0.26   0.09   0.15     0.35  -0.23  -0.11
    23   6     0.00   0.00   0.00     0.02   0.01  -0.02    -0.04  -0.02   0.01
    24   1     0.01   0.01   0.00    -0.24  -0.18  -0.06     0.41   0.32   0.08
    25   8     0.00   0.00   0.00    -0.01  -0.08  -0.05     0.00  -0.03  -0.02
    26   6     0.00   0.00   0.00     0.01  -0.12  -0.07     0.01  -0.05  -0.03
    27   1     0.00   0.00   0.00     0.06  -0.09   0.03    -0.17   0.19  -0.09
    28   7     0.00   0.00   0.00    -0.01   0.02  -0.01    -0.01   0.01   0.00
    29   6     0.00   0.00   0.00     0.03   0.22   0.15     0.01   0.08   0.06
    30   8     0.00   0.00   0.00     0.00  -0.02  -0.02     0.00  -0.01  -0.01
    31   1     0.01   0.00   0.00    -0.27  -0.26  -0.12    -0.10  -0.10  -0.05
    32   1    -0.01   0.00   0.00     0.19  -0.08   0.13    -0.23   0.22  -0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.35   0.28   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.10  -0.09   0.58     0.01   0.00   0.02     0.00   0.00   0.00
    36   8    -0.01   0.02  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.23   0.05  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.09   0.43   0.25     0.02   0.15   0.10
    39   1     0.00   0.00   0.00     0.09   0.05  -0.02     0.04   0.02   0.00
    40   1    -0.01   0.00   0.00    -0.03  -0.09  -0.02     0.00  -0.03  -0.01
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1532.7212              1544.6698              1545.0540
 Red. masses --      1.0411                 1.0585                 1.0549
 Frc consts  --      1.4410                 1.4880                 1.4837
 IR Inten    --      0.4672                 4.6036                13.0329
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
     3   6    -0.02   0.01   0.03     0.00  -0.04   0.02     0.00   0.00   0.00
     4   1     0.29  -0.07  -0.40     0.34  -0.10   0.04    -0.01   0.00   0.00
     5   1     0.17   0.31   0.00     0.07   0.41  -0.39     0.00  -0.01   0.01
     6   1    -0.16  -0.29  -0.08    -0.38   0.29   0.07     0.01  -0.01   0.00
     7   6     0.03   0.00  -0.03    -0.03   0.01   0.00     0.00   0.00   0.00
     8   1    -0.28   0.04   0.42     0.06   0.17  -0.18     0.00  -0.01   0.01
     9   1    -0.33  -0.14  -0.12     0.38  -0.10   0.02    -0.01   0.00   0.00
    10   1     0.22   0.19   0.13    -0.01  -0.16   0.23     0.00   0.00  -0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.02   0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.06  -0.03
    18   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.39   0.13  -0.19
    19   1     0.00   0.00   0.00    -0.01   0.00   0.01    -0.34   0.02   0.23
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.03
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01   0.00
    22   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.27   0.00  -0.23
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.13   0.03   0.17
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    27   1     0.00   0.00   0.00     0.01   0.00   0.01     0.37   0.02   0.46
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.13  -0.12  -0.23
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.05   0.02     0.04   0.06   0.04     0.00   0.00   0.00
    35   1    -0.01   0.00   0.00    -0.06   0.02   0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1    -0.01   0.00   0.00    -0.03   0.01  -0.03     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.04
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.02
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1549.7003              1552.6539              1555.8827
 Red. masses --      1.0677                 1.0445                 1.0469
 Frc consts  --      1.5108                 1.4836                 1.4931
 IR Inten    --      8.8617                15.7254                12.8157
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.01  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02  -0.01  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.20   0.05   0.35     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.16  -0.23  -0.06     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.11   0.29   0.08     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.28   0.26   0.31     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02  -0.31  -0.13     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.29   0.08   0.44     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03  -0.05   0.12     0.00   0.00   0.00    -0.05   0.00  -0.01
    18   1    -0.16  -0.39  -0.19     0.00   0.00   0.00     0.17  -0.01  -0.14
    19   1     0.00  -0.36   0.43     0.00   0.00   0.00    -0.14  -0.05   0.17
    20   6     0.01   0.03  -0.02     0.00   0.00   0.00    -0.02   0.01  -0.01
    21   6     0.02   0.03  -0.04     0.00   0.00   0.00     0.01  -0.02  -0.03
    22   1    -0.20   0.21   0.01     0.00   0.00   0.00    -0.25  -0.18   0.38
    23   6     0.02   0.01   0.01     0.00   0.00   0.00     0.01  -0.03  -0.02
    24   1    -0.29  -0.24  -0.04     0.00   0.00   0.00     0.11   0.24  -0.34
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    27   1    -0.02   0.32   0.19     0.00   0.00   0.00     0.17   0.04   0.24
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.02   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02  -0.02  -0.01     0.00   0.00   0.00     0.01   0.01   0.01
    32   1     0.16  -0.22   0.01     0.00   0.00   0.00     0.01   0.47   0.40
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.02   0.08  -0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
    38   1    -0.02   0.01   0.03     0.00   0.00   0.00    -0.01  -0.01   0.00
    39   1     0.02   0.01   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.04
    40   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.04  -0.01   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1559.0313              1703.1548              1707.0719
 Red. masses --      1.1056                 1.1033                 1.0897
 Frc consts  --      1.5832                 1.8857                 1.8710
 IR Inten    --      6.8252                94.1157               118.2711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.03     0.00   0.00   0.00     0.02  -0.01  -0.01
     2   6    -0.04   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.09   0.03  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.09  -0.09   0.30     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.14  -0.41  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02   0.30  -0.18     0.00  -0.01   0.00    -0.01   0.04  -0.01
     9   1     0.47  -0.14   0.02     0.00   0.00   0.00     0.02   0.00   0.00
    10   1     0.05  -0.18   0.36     0.00   0.00   0.00     0.02   0.00   0.03
    11   6    -0.01   0.01  -0.04     0.00   0.00   0.00     0.02   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    13   7     0.00   0.01   0.00     0.00   0.00   0.01    -0.02   0.00  -0.07
    14   1    -0.05  -0.01  -0.04    -0.02  -0.07  -0.07     0.16   0.46   0.49
    15   1     0.04   0.00   0.01     0.00   0.05  -0.09    -0.03  -0.35   0.61
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.02  -0.02   0.03     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01  -0.05  -0.05     0.00  -0.01  -0.01
    29   6     0.00   0.00   0.00     0.03   0.01   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.01   0.03   0.03     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.13  -0.10  -0.01     0.00   0.00   0.00    -0.01   0.02   0.01
    35   1    -0.01   0.01  -0.10     0.00   0.00   0.00    -0.03   0.01   0.00
    36   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.05  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.02  -0.01   0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.13   0.14   0.68     0.02   0.02   0.10
    40   1     0.00   0.00   0.00    -0.07   0.68   0.07    -0.01   0.10   0.01
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1782.0754              1815.1657              3108.6346
 Red. masses --      9.0068                 9.6139                 1.0385
 Frc consts  --     16.8529                18.6631                 5.9130
 IR Inten    --   1126.6869               544.5857                32.1255
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01    -0.06  -0.02   0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
     6   1    -0.01   0.00   0.00    -0.04   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     9   1     0.00   0.01   0.00    -0.01   0.04   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.02  -0.01  -0.02     0.00   0.00   0.00
    11   6     0.11   0.00  -0.02     0.70   0.02  -0.10     0.00   0.00   0.00
    12   8    -0.07   0.00   0.01    -0.42  -0.01   0.05     0.00   0.00   0.00
    13   7     0.01   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.01   0.00    -0.13  -0.10  -0.17     0.00   0.00   0.00
    15   1    -0.04   0.00   0.01     0.02   0.08  -0.14     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.02  -0.02  -0.02
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.11   0.17
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13  -0.17  -0.15
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.01
    21   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.02   0.01  -0.02    -0.01   0.00   0.00     0.35   0.40   0.40
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.03
    24   1     0.01  -0.01   0.03     0.00   0.00   0.00     0.30  -0.35  -0.20
    25   8    -0.08  -0.03   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    26   6    -0.06   0.04   0.04     0.01  -0.01  -0.01     0.00   0.00   0.00
    27   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.13   0.09  -0.11
    28   7     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.68   0.05  -0.09    -0.12  -0.01   0.01     0.00   0.00   0.00
    30   8    -0.40  -0.03   0.05     0.07   0.01  -0.01     0.00   0.00   0.00
    31   1     0.32   0.26   0.11    -0.05  -0.04  -0.02     0.00   0.00   0.00
    32   1    -0.02  -0.01  -0.03     0.00   0.00   0.01    -0.27  -0.17   0.21
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.01   0.00     0.05  -0.05   0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.01    -0.03   0.00   0.01     0.00   0.00   0.00
    36   8    -0.01   0.00   0.00    -0.07   0.00  -0.01     0.00   0.00   0.00
    37   1     0.06  -0.01   0.04     0.35  -0.07   0.24     0.00   0.00   0.00
    38   1    -0.04   0.02   0.03     0.01   0.00  -0.01     0.01  -0.01   0.01
    39   1    -0.10  -0.09  -0.25     0.03   0.02   0.05     0.00   0.00   0.00
    40   1    -0.01  -0.24  -0.03    -0.02   0.05   0.01     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.7243              3114.6877              3115.7190
 Red. masses --      1.0380                 1.0376                 1.0780
 Frc consts  --      5.9255                 5.9305                 6.1655
 IR Inten    --     41.1696                22.5753                22.2642
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.02  -0.07
     3   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
     4   1    -0.04  -0.19   0.01     0.00   0.00   0.00     0.05   0.24   0.00
     5   1    -0.13   0.09   0.07     0.00   0.00   0.00     0.16  -0.11  -0.09
     6   1     0.01   0.03  -0.10     0.00   0.00   0.00    -0.01  -0.02   0.06
     7   6     0.02   0.04   0.00     0.00   0.00   0.00     0.01   0.01   0.01
     8   1    -0.51  -0.12  -0.34     0.00   0.00   0.00    -0.18  -0.04  -0.12
     9   1    -0.08  -0.18   0.53     0.00   0.00   0.00     0.00  -0.01   0.03
    10   1     0.34  -0.22  -0.17     0.00   0.00   0.00     0.12  -0.07  -0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.02  -0.03  -0.03     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.25   0.26  -0.39     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.31   0.40   0.35     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02  -0.04  -0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.15   0.17   0.17     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.13  -0.15  -0.08     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.30  -0.21   0.24     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.11  -0.07   0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03   0.04  -0.13     0.00   0.00   0.00    -0.17  -0.24   0.85
    35   1    -0.01  -0.02   0.00     0.00   0.00   0.00     0.01   0.03   0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3121.3843              3150.8141              3156.1880
 Red. masses --      1.0438                 1.0862                 1.0841
 Frc consts  --      5.9917                 6.3536                 6.3630
 IR Inten    --     24.5312                 1.7967                 3.1638
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.08  -0.01
     2   6     0.00  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.04  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.13   0.60  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.39  -0.26  -0.22     0.00   0.00   0.00     0.02  -0.01  -0.01
     6   1    -0.05  -0.12   0.40     0.00   0.00   0.00     0.00   0.00   0.02
     7   6     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.10  -0.03  -0.07     0.00   0.00   0.00    -0.02   0.00  -0.01
     9   1    -0.02  -0.05   0.16     0.00   0.00   0.00     0.00  -0.01   0.02
    10   1     0.05  -0.04  -0.03     0.00   0.00   0.00    -0.01   0.01   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.43   0.50   0.43     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.07   0.08  -0.11     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.08  -0.10  -0.09     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02   0.01   0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.04  -0.04  -0.04     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.10  -0.11  -0.11     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.03   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.14  -0.16  -0.09     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.02  -0.02   0.03     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.07  -0.05   0.07     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.10  -0.06   0.09     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06   0.09  -0.33     0.00   0.00   0.00     0.01   0.01  -0.05
    35   1    -0.02  -0.04  -0.01     0.00   0.00   0.00     0.35   0.92   0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.24   0.21  -0.31     0.00   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3157.0107              3171.0797              3174.7253
 Red. masses --      1.0858                 1.1006                 1.1016
 Frc consts  --      6.3759                 6.5208                 6.5418
 IR Inten    --      2.1651                27.1739                49.4862
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.03
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02  -0.07
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.60   0.15   0.39
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.19   0.55
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24  -0.17  -0.14
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.19   0.23   0.19     0.13   0.15   0.13     0.00   0.00   0.00
    18   1    -0.04   0.05  -0.07    -0.12   0.14  -0.19     0.00   0.00   0.00
    19   1    -0.06  -0.08  -0.07    -0.17  -0.23  -0.19     0.00   0.00   0.00
    20   6     0.01   0.00   0.01     0.03   0.01   0.02     0.00   0.00   0.00
    21   6    -0.02  -0.02  -0.02    -0.01  -0.01  -0.01     0.00   0.00   0.00
    22   1    -0.09  -0.10  -0.10     0.31   0.33   0.34     0.00   0.00   0.00
    23   6     0.01   0.02   0.01    -0.01  -0.07  -0.04     0.00   0.00   0.00
    24   1     0.09  -0.10  -0.06    -0.36   0.40   0.22     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.04   0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.04  -0.03   0.04    -0.11  -0.08   0.11     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.06  -0.04   0.05     0.15   0.09  -0.13     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03   0.09
    35   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.48  -0.42   0.61     0.03  -0.02   0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3181.0418              3181.2785              3189.2576
 Red. masses --      1.1025                 1.0999                 1.1020
 Frc consts  --      6.5731                 6.5584                 6.6043
 IR Inten    --     39.7079                70.7473                38.4301
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   6     0.03  -0.08  -0.02     0.00   0.00   0.00     0.00   0.01  -0.01
     4   1     0.15   0.64  -0.02     0.00   0.01   0.00    -0.02  -0.09   0.00
     5   1    -0.56   0.36   0.31    -0.01   0.00   0.00     0.05  -0.03  -0.03
     6   1     0.01   0.00  -0.06     0.00   0.00   0.00    -0.01  -0.03   0.09
     7   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.06   0.02   0.06
     8   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.06   0.02   0.06
     9   1     0.01   0.03  -0.07     0.00   0.00   0.00     0.07   0.18  -0.50
    10   1     0.06  -0.04  -0.03     0.00   0.00   0.00     0.62  -0.43  -0.32
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.22   0.26   0.23     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.25  -0.28   0.40     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.29   0.40   0.34     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.05  -0.02  -0.05     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.12   0.12   0.12     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01  -0.02  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.18   0.21   0.11     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.10   0.07  -0.10    -0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.04  -0.03   0.03     0.01   0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.02   0.03  -0.08
    35   1     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.03  -0.03   0.04     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3189.5157              3192.0494              3210.0471
 Red. masses --      1.1025                 1.1011                 1.1007
 Frc consts  --      6.6082                 6.6102                 6.6824
 IR Inten    --     10.5054                63.0484                32.2012
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.03  -0.08
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.26  -0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24   0.17   0.12
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.26   0.85
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     9   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.05
    10   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.04   0.03   0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01  -0.01     0.08   0.09   0.08     0.00   0.00   0.00
    18   1    -0.21   0.21  -0.31    -0.14   0.14  -0.21     0.00   0.00   0.00
    19   1     0.02   0.03   0.04     0.08   0.10   0.10     0.00   0.00   0.00
    20   6    -0.02  -0.04   0.05    -0.03  -0.04   0.04     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    22   1    -0.04  -0.05  -0.06     0.07   0.08   0.09     0.00   0.00   0.00
    23   6     0.05   0.01  -0.03    -0.06  -0.01   0.03     0.00   0.00   0.00
    24   1    -0.19   0.23   0.12     0.17  -0.21  -0.11     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.41   0.27  -0.33     0.41   0.27  -0.34     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.40  -0.27   0.33     0.44   0.30  -0.36     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03   0.10
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.01  -0.01     0.01  -0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3601.2219              3611.2437              3671.5232
 Red. masses --      1.0537                 1.0543                 1.0915
 Frc consts  --      8.0514                 8.1010                 8.6693
 IR Inten    --     40.6177                38.8556                69.5327
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.03  -0.05     0.00   0.00   0.00     0.02   0.07  -0.02
    14   1    -0.16  -0.38   0.36     0.00  -0.01   0.01    -0.26  -0.56   0.57
    15   1     0.08   0.74   0.38     0.00   0.02   0.01    -0.04  -0.47  -0.26
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01   0.03   0.05     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.01   0.00     0.16  -0.48   0.11     0.00   0.00   0.00
    40   1     0.00   0.00   0.02    -0.04   0.12  -0.84     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3680.9337              3879.7779              3888.4241
 Red. masses --      1.0912                 1.0654                 1.0653
 Frc consts  --      8.7108                 9.4489                 9.4898
 IR Inten    --     94.7799               268.2570               226.5452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.04  -0.04  -0.03     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.02   0.06  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.59   0.62   0.51    -0.01   0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.05
    37   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.52   0.21  -0.83
    38   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.28  -0.80   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01  -0.06   0.51     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3478.213359370.85456**********
           X            0.99977  -0.01195  -0.01777
           Y            0.01208   0.99990   0.00713
           Z            0.01768  -0.00735   0.99982
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02490     0.00924     0.00839
 Rotational constants (GHZ):           0.51887     0.19259     0.17486
 Zero-point vibrational energy     914475.0 (Joules/Mol)
                                  218.56478 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     36.33    46.38    47.71    51.49   100.33
          (Kelvin)            123.02   132.27   139.88   167.80   189.17
                              207.84   232.76   248.07   280.52   294.22
                              307.59   338.01   347.16   365.31   365.53
                              371.65   403.64   426.40   434.49   512.03
                              521.78   591.28   601.02   664.83   671.55
                              775.50   790.07   796.05   818.80   864.94
                              888.96   922.22   942.69   981.75  1012.77
                             1098.53  1108.26  1230.12  1237.39  1329.84
                             1336.08  1398.87  1400.20  1445.05  1449.54
                             1458.51  1469.84  1551.33  1594.93  1637.85
                             1661.91  1678.51  1707.02  1752.97  1775.81
                             1787.67  1789.69  1812.88  1815.69  1844.98
                             1847.80  1935.57  1944.03  2027.78  2035.02
                             2042.10  2042.67  2067.05  2078.37  2103.75
                             2108.71  2131.87  2135.66  2186.37  2192.61
                             2199.01  2205.24  2222.43  2222.99  2229.67
                             2233.92  2238.57  2243.10  2450.46  2456.09
                             2564.01  2611.62  4472.63  4478.51  4481.34
                             4482.82  4490.97  4533.31  4541.04  4542.23
                             4562.47  4567.72  4576.80  4577.14  4588.62
                             4589.00  4592.64  4618.54  5181.35  5195.77
                             5282.50  5296.04  5582.13  5594.57
 
 Zero-point correction=                           0.348305 (Hartree/Particle)
 Thermal correction to Energy=                    0.370687
 Thermal correction to Enthalpy=                  0.371631
 Thermal correction to Gibbs Free Energy=         0.294423
 Sum of electronic and zero-point Energies=          -2904.761410
 Sum of electronic and thermal Energies=             -2904.739027
 Sum of electronic and thermal Enthalpies=           -2904.738083
 Sum of electronic and thermal Free Energies=        -2904.815292
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.610             79.963            162.498
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.175
 Vibrational            230.832             74.001             83.651
 Vibration     1          0.593              1.985              6.171
 Vibration     2          0.594              1.983              5.687
 Vibration     3          0.594              1.983              5.631
 Vibration     4          0.594              1.982              5.480
 Vibration     5          0.598              1.969              4.161
 Vibration     6          0.601              1.959              3.760
 Vibration     7          0.602              1.955              3.619
 Vibration     8          0.603              1.951              3.509
 Vibration     9          0.608              1.936              3.156
 Vibration    10          0.612              1.922              2.924
 Vibration    11          0.616              1.909              2.744
 Vibration    12          0.622              1.889              2.529
 Vibration    13          0.626              1.876              2.409
 Vibration    14          0.636              1.847              2.180
 Vibration    15          0.640              1.834              2.092
 Vibration    16          0.644              1.820              2.011
 Vibration    17          0.655              1.787              1.841
 Vibration    18          0.658              1.777              1.793
 Vibration    19          0.665              1.756              1.703
 Vibration    20          0.665              1.756              1.702
 Vibration    21          0.667              1.749              1.673
 Vibration    22          0.680              1.710              1.530
 Vibration    23          0.690              1.681              1.437
 Vibration    24          0.694              1.670              1.406
 Vibration    25          0.731              1.563              1.140
 Vibration    26          0.737              1.549              1.111
 Vibration    27          0.775              1.446              0.923
 Vibration    28          0.781              1.432              0.900
 Vibration    29          0.820              1.334              0.760
 Vibration    30          0.824              1.324              0.747
 Vibration    31          0.894              1.164              0.567
 Vibration    32          0.904              1.142              0.546
 Vibration    33          0.909              1.133              0.537
 Vibration    34          0.925              1.098              0.506
 Vibration    35          0.959              1.029              0.448
 Vibration    36          0.978              0.994              0.420
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.375863-135       -135.424970       -311.827517
 Total V=0       0.608040D+25         24.783932         57.067113
 Vib (Bot)       0.120351-150       -150.919551       -347.505108
 Vib (Bot)    1  0.820130D+01          0.913883          2.104292
 Vib (Bot)    2  0.642237D+01          0.807695          1.859787
 Vib (Bot)    3  0.624310D+01          0.795400          1.831477
 Vib (Bot)    4  0.578380D+01          0.762213          1.755060
 Vib (Bot)    5  0.295762D+01          0.470943          1.084386
 Vib (Bot)    6  0.240653D+01          0.381392          0.878187
 Vib (Bot)    7  0.223577D+01          0.349428          0.804588
 Vib (Bot)    8  0.211205D+01          0.324705          0.747660
 Vib (Bot)    9  0.175356D+01          0.243922          0.561651
 Vib (Bot)   10  0.154995D+01          0.190317          0.438221
 Vib (Bot)   11  0.140590D+01          0.147956          0.340681
 Vib (Bot)   12  0.124897D+01          0.096552          0.222319
 Vib (Bot)   13  0.116788D+01          0.067397          0.155188
 Vib (Bot)   14  0.102462D+01          0.010564          0.024325
 Vib (Bot)   15  0.973377D+00         -0.011719         -0.026983
 Vib (Bot)   16  0.927607D+00         -0.032636         -0.075147
 Vib (Bot)   17  0.836553D+00         -0.077506         -0.178465
 Vib (Bot)   18  0.812152D+00         -0.090363         -0.208068
 Vib (Bot)   19  0.767252D+00         -0.115062         -0.264940
 Vib (Bot)   20  0.766730D+00         -0.115358         -0.265621
 Vib (Bot)   21  0.752559D+00         -0.123459         -0.284276
 Vib (Bot)   22  0.685116D+00         -0.164236         -0.378167
 Vib (Bot)   23  0.643008D+00         -0.191784         -0.441598
 Vib (Bot)   24  0.629053D+00         -0.201313         -0.463539
 Vib (Bot)   25  0.516448D+00         -0.286973         -0.660780
 Vib (Bot)   26  0.504518D+00         -0.297123         -0.684152
 Vib (Bot)   27  0.430204D+00         -0.366326         -0.843497
 Vib (Bot)   28  0.421068D+00         -0.375648         -0.864962
 Vib (Bot)   29  0.367458D+00         -0.434792         -1.001147
 Vib (Bot)   30  0.362367D+00         -0.440851         -1.015097
 Vib (Bot)   31  0.294220D+00         -0.531327         -1.223426
 Vib (Bot)   32  0.286028D+00         -0.543592         -1.251666
 Vib (Bot)   33  0.282743D+00         -0.548607         -1.263215
 Vib (Bot)   34  0.270678D+00         -0.567547         -1.306824
 Vib (Bot)   35  0.248086D+00         -0.605398         -1.393981
 Vib (Bot)   36  0.237226D+00         -0.624837         -1.438741
 Vib (V=0)       0.194694D+10          9.289352         21.389523
 Vib (V=0)    1  0.871652D+01          0.940343          2.165220
 Vib (V=0)    2  0.694181D+01          0.841472          1.937562
 Vib (V=0)    3  0.676309D+01          0.830145          1.911480
 Vib (V=0)    4  0.630537D+01          0.799710          1.841401
 Vib (V=0)    5  0.349959D+01          0.544017          1.252646
 Vib (V=0)    6  0.295792D+01          0.470987          1.084488
 Vib (V=0)    7  0.279100D+01          0.445760          1.026400
 Vib (V=0)    8  0.267043D+01          0.426581          0.982239
 Vib (V=0)    9  0.232346D+01          0.366134          0.843056
 Vib (V=0)   10  0.212860D+01          0.328094          0.755464
 Vib (V=0)   11  0.199217D+01          0.299326          0.689224
 Vib (V=0)   12  0.184533D+01          0.266075          0.612660
 Vib (V=0)   13  0.177041D+01          0.248074          0.571211
 Vib (V=0)   14  0.164011D+01          0.214873          0.494764
 Vib (V=0)   15  0.159429D+01          0.202566          0.466426
 Vib (V=0)   16  0.155378D+01          0.191390          0.440692
 Vib (V=0)   17  0.147459D+01          0.168671          0.388378
 Vib (V=0)   18  0.145372D+01          0.162482          0.374129
 Vib (V=0)   19  0.141579D+01          0.150999          0.347689
 Vib (V=0)   20  0.141535D+01          0.150865          0.347380
 Vib (V=0)   21  0.140352D+01          0.147218          0.338982
 Vib (V=0)   22  0.134816D+01          0.129743          0.298744
 Vib (V=0)   23  0.131453D+01          0.118771          0.273479
 Vib (V=0)   24  0.130356D+01          0.115131          0.265099
 Vib (V=0)   25  0.121883D+01          0.085944          0.197893
 Vib (V=0)   26  0.121031D+01          0.082896          0.190875
 Vib (V=0)   27  0.115960D+01          0.064309          0.148077
 Vib (V=0)   28  0.115368D+01          0.062085          0.142957
 Vib (V=0)   29  0.112050D+01          0.049413          0.113779
 Vib (V=0)   30  0.111750D+01          0.048249          0.111097
 Vib (V=0)   31  0.108014D+01          0.033481          0.077093
 Vib (V=0)   32  0.107603D+01          0.031825          0.073279
 Vib (V=0)   33  0.107441D+01          0.031169          0.071769
 Vib (V=0)   34  0.106857D+01          0.028801          0.066317
 Vib (V=0)   35  0.105816D+01          0.024553          0.056535
 Vib (V=0)   36  0.105342D+01          0.022603          0.052044
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.656565D+07          6.817278         15.697362
 
                                                       Val_RR_Trans_Neu_CuCl_2
                                                             IR Spectrum
 
     33     33333333333333333333         11111111111111111111111111111111111111111111                                                
     88     66662111111111111111         877755555555554444444444332222222211111000009999887776666655554444333222222222111111        
     88     87101998887755521110         18005555443222886643211054886644318653072100772265760854106543661165098555431097643199873332
     80     12110209115176116539         52739630553840426257094915422042486758982474329405044251819399728136261844154452241772606325
 
     XX     XXXXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX XX
     XX     X                            XXXX        XX             X  X   XX               XXX              X                       
     XX                                  XX                         X  X   XX                X                                       
     XX                                  XX                                XX                X                                       
      X                                  XX                                X                                                         
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000054    0.000000488   -0.000000715
      2        6          -0.000000810   -0.000000027   -0.000005609
      3        6           0.000000338    0.000003764   -0.000005675
      4        1           0.000000799    0.000003574   -0.000001865
      5        1          -0.000000421    0.000002711   -0.000008812
      6        1           0.000001373    0.000007747   -0.000006518
      7        6          -0.000001463    0.000000190   -0.000010917
      8        1          -0.000002274   -0.000002682   -0.000010938
      9        1          -0.000000463    0.000004048   -0.000011879
     10        1          -0.000002214   -0.000000825   -0.000014177
     11        6           0.000001303    0.000005204   -0.000001059
     12        8           0.000001899    0.000004391    0.000000378
     13        7          -0.000001117   -0.000004198    0.000000713
     14        1          -0.000001564   -0.000006791    0.000002685
     15        1          -0.000002237   -0.000005829   -0.000002935
     16       29          -0.000000288   -0.000002191    0.000005037
     17        1          -0.000000764   -0.000003414    0.000001361
     18        1           0.000000724   -0.000002890    0.000011439
     19        1           0.000002487    0.000002893    0.000010846
     20        6           0.000001073    0.000000659    0.000009023
     21        6           0.000000334   -0.000000980    0.000003466
     22        1           0.000001614    0.000006140    0.000001671
     23        6           0.000000540    0.000003789   -0.000000264
     24        1           0.000000484    0.000002754   -0.000003899
     25        8          -0.000002988   -0.000008297   -0.000003659
     26        6          -0.000000601   -0.000004211    0.000004543
     27        1           0.000001833    0.000002537    0.000007933
     28        7           0.000000563   -0.000001778    0.000007001
     29        6          -0.000002074   -0.000006069   -0.000000208
     30        8          -0.000001723   -0.000006024   -0.000001186
     31        1          -0.000003809   -0.000009870   -0.000006647
     32        1           0.000001564    0.000005863   -0.000001000
     33       17           0.000001197   -0.000002481    0.000012747
     34        1          -0.000001861   -0.000003920   -0.000004998
     35        1           0.000000714    0.000001258    0.000002748
     36        8           0.000002496    0.000009536   -0.000002741
     37        1           0.000003257    0.000012329   -0.000002714
     38        1          -0.000001298   -0.000007803    0.000007526
     39        1           0.000000918   -0.000002981    0.000011289
     40        1           0.000002403    0.000003384    0.000008007
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014177 RMS     0.000004949
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Aug  6 12:25:43 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0340\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\06-Aug-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RR_Trans_
 Neu_CuCl_2\\1,2\C,-2.7015470246,0.2155155867,0.0905977353\C,-3.9027919
 973,-0.6967163659,0.4162398866\C,-5.1495649037,-0.352641299,-0.3912888
 795\H,-5.3879440286,0.7042849962,-0.3149419297\H,-5.9945114127,-0.9129
 418772,-0.003686937\H,-5.0334417145,-0.6014320066,-1.4390646199\C,-3.5
 617057571,-2.1806748705,0.3203261917\H,-2.6890305377,-2.4494740351,0.9
 096487083\H,-3.3791023717,-2.4783223984,-0.7082020593\H,-4.3915190867,
 -2.7724280448,0.6917646671\C,-1.963410348,-0.0957549148,-1.1952495754\
 O,-0.7591680571,-0.1086485012,-1.2759744981\N,-1.7107685445,0.24735087
 15,1.1816235986\H,-2.0395023,0.8697219909,1.9034955576\H,-1.6326210584
 ,-0.6651163682,1.6081964404\Cu,0.1490781956,0.7883073126,0.5947267012\
 H,4.5619083171,-1.3803271096,0.1212800818\H,5.453073629,0.9128509975,-
 0.1194110176\H,4.4442176124,1.1746028306,-1.5368192653\C,4.9514414139,
 0.4174264619,-0.9451182851\C,3.9895244308,-0.6549024711,-0.448099155\H
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 IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN
 WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, 
 THEN A FIFTH WAY WILL DEVELOP.

                              -- MURPHY'S TWELFTH LAW
 Job cpu time:      17 days  2 hours 39 minutes 27.3 seconds.
 File lengths (MBytes):  RWF=   2877 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Fri Aug  6 12:25:44 2021.
